Molecule SMILES: CCC1C(O)CC1(C)C
Rotational constants A, B, C (GHz): 2.12162, 1.27333, 1.00055
Dipole moment mu (Debye): 1.462
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1367.2171
Zero-point vibrational energy (Hartree): 0.227258
Internal energy at 0 K (Hartree): -389.491712
Internal energy at 298.15 K (Hartree): -389.481103
Enthalpy at 298.15 K (Hartree): -389.480158
Free energy at 298.15 K (Hartree): -389.526391
Heat capacity at 298.15 K (cal/mol K): 40.962
Atomization energy at 0 K (kcal/mol): -2289.5224348011
Atomization energy at 298.15 K (kcal/mol): -2305.0840304921
Atomization enthalpy at 298.15 K (kcal/mol): -2319.310287031
Atomization free energy at 298.15 K (kcal/mol): -2121.916035919