Molecule SMILES: CCC1(CO1)C1CC1C
Rotational constants A, B, C (GHz): 2.47723, 1.12623, 1.05256
Dipole moment mu (Debye): 1.7893
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1336.3434
Zero-point vibrational energy (Hartree): 0.204123
Internal energy at 0 K (Hartree): -388.261157
Internal energy at 298.15 K (Hartree): -388.251163
Enthalpy at 298.15 K (Hartree): -388.250218
Free energy at 298.15 K (Hartree): -388.296451
Heat capacity at 298.15 K (cal/mol K): 37.61
Atomization energy at 0 K (kcal/mol): -2145.1897172201
Atomization energy at 298.15 K (kcal/mol): -2159.3601254581
Atomization enthalpy at 298.15 K (kcal/mol): -2172.400389987
Atomization free energy at 298.15 K (kcal/mol): -1991.340198145