Molecule SMILES: CC1C2C(C=O)C1C2=O
Rotational constants A, B, C (GHz): 2.92279, 1.32843, 1.07595
Dipole moment mu (Debye): 2.1936
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1125.1811
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -421.789249
Internal energy at 298.15 K (Hartree): -421.780796
Enthalpy at 298.15 K (Hartree): -421.779852
Free energy at 298.15 K (Hartree): -421.822766
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1713.4152070271
Atomization energy at 298.15 K (kcal/mol): -1723.2206626611
Atomization enthalpy at 298.15 K (kcal/mol): -1732.703578669
Atomization free energy at 298.15 K (kcal/mol): -1598.3074661031