Molecule SMILES: O=C1C2CC1CC(=O)C2
Rotational constants A, B, C (GHz): 2.88693, 1.39502, 1.35939
Dipole moment mu (Debye): 2.6577
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1016.7348
Zero-point vibrational energy (Hartree): 0.136794
Internal energy at 0 K (Hartree): -421.86149
Internal energy at 298.15 K (Hartree): -421.854093
Enthalpy at 298.15 K (Hartree): -421.853149
Free energy at 298.15 K (Hartree): -421.893813
Heat capacity at 298.15 K (cal/mol K): 28.711
Atomization energy at 0 K (kcal/mol): -1758.7470846961
Atomization energy at 298.15 K (kcal/mol): -1769.2151898341
Atomization enthalpy at 298.15 K (kcal/mol): -1778.698105842
Atomization free energy at 298.15 K (kcal/mol): -1642.8900980261