Molecule SMILES: CC1(CC1)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.34078, 1.10922, 0.95194
Dipole moment mu (Debye): 3.5978
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1283.4894
Zero-point vibrational energy (Hartree): 0.157515
Internal energy at 0 K (Hartree): -423.006066
Internal energy at 298.15 K (Hartree): -422.996999
Enthalpy at 298.15 K (Hartree): -422.996055
Free energy at 298.15 K (Hartree): -423.040953
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1849.127205966
Atomization energy at 298.15 K (kcal/mol): -1860.3244765621
Atomization enthalpy at 298.15 K (kcal/mol): -1870.9933845801
Atomization free energy at 298.15 K (kcal/mol): -1721.5081906001