Molecule SMILES: C1CCC(C1)(C=O)O
Rotational constants A, B, C (GHz): 4.07553, 1.47144, 1.41276
Dipole moment mu (Debye): 2.3884
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 955.7934
Zero-point vibrational energy (Hartree): 0.15379
Internal energy at 0 K (Hartree): -384.970246
Internal energy at 298.15 K (Hartree): -384.962318
Enthalpy at 298.15 K (Hartree): -384.961373
Free energy at 298.15 K (Hartree): -385.003159
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1730.497884534
Atomization energy at 298.15 K (kcal/mol): -1741.520707628
Atomization enthalpy at 298.15 K (kcal/mol): -1751.596619641
Atomization free energy at 298.15 K (kcal/mol): -1610.7672848071