Molecule SMILES: O=CC1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.67721, 1.28686, 1.13754
Dipole moment mu (Debye): 3.9924
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1120.9774
Zero-point vibrational energy (Hartree): 0.135806
Internal energy at 0 K (Hartree): -421.853909
Internal energy at 298.15 K (Hartree): -421.846091
Enthalpy at 298.15 K (Hartree): -421.845147
Free energy at 298.15 K (Hartree): -421.886733
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1753.9899389671
Atomization energy at 298.15 K (kcal/mol): -1764.193862816
Atomization enthalpy at 298.15 K (kcal/mol): -1773.676778824
Atomization free energy at 298.15 K (kcal/mol): -1638.447334306