Molecule SMILES: CC1CC1C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.91777, 1.07231, 1.02994
Dipole moment mu (Debye): 2.1819
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1277.786
Zero-point vibrational energy (Hartree): 0.157909
Internal energy at 0 K (Hartree): -423.010936
Internal energy at 298.15 K (Hartree): -423.001907
Enthalpy at 298.15 K (Hartree): -423.000963
Free energy at 298.15 K (Hartree): -423.04528
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1852.1831747961
Atomization energy at 298.15 K (kcal/mol): -1863.4042907341
Atomization enthalpy at 298.15 K (kcal/mol): -1874.0731987521
Atomization free energy at 298.15 K (kcal/mol): -1724.2234220431