Molecule SMILES: O=COC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.17529, 1.11429, 0.91197
Dipole moment mu (Debye): 4.914
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1237.3101
Zero-point vibrational energy (Hartree): 0.111269
Internal energy at 0 K (Hartree): -457.766073
Internal energy at 298.15 K (Hartree): -457.758051
Enthalpy at 298.15 K (Hartree): -457.757107
Free energy at 298.15 K (Hartree): -457.800113
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1562.5388255941
Atomization energy at 298.15 K (kcal/mol): -1570.8370046101
Atomization enthalpy at 298.15 K (kcal/mol): -1579.133928608
Atomization free energy at 298.15 K (kcal/mol): -1460.8742099771