Molecule SMILES: CC1=CC2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.30198, 1.71321, 1.4563
Dipole moment mu (Debye): 1.733
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 993.318
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -421.820963
Internal energy at 298.15 K (Hartree): -421.812613
Enthalpy at 298.15 K (Hartree): -421.811669
Free energy at 298.15 K (Hartree): -421.853659
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1733.3160274531
Atomization energy at 298.15 K (kcal/mol): -1743.1861165141
Atomization enthalpy at 298.15 K (kcal/mol): -1752.669032522
Atomization free energy at 298.15 K (kcal/mol): -1617.6931016401