Molecule SMILES: CC1C2CC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.21047, 1.76847, 1.32349
Dipole moment mu (Debye): 3.5039
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1014.7477
Zero-point vibrational energy (Hartree): 0.136018
Internal energy at 0 K (Hartree): -421.850769
Internal energy at 298.15 K (Hartree): -421.843057
Enthalpy at 298.15 K (Hartree): -421.842113
Free energy at 298.15 K (Hartree): -421.882892
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1752.0195607071
Atomization energy at 298.15 K (kcal/mol): -1762.2900005101
Atomization enthalpy at 298.15 K (kcal/mol): -1771.772916518
Atomization free energy at 298.15 K (kcal/mol): -1636.0370722371