Molecule SMILES: CC1CC2C1C2(C)CO
Rotational constants A, B, C (GHz): 3.64798, 0.96923, 0.93982
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1397.611
Zero-point vibrational energy (Hartree): 0.204735
Internal energy at 0 K (Hartree): -388.261539
Internal energy at 298.15 K (Hartree): -388.251731
Enthalpy at 298.15 K (Hartree): -388.250787
Free energy at 298.15 K (Hartree): -388.295653
Heat capacity at 298.15 K (cal/mol K): 37.567
Atomization energy at 0 K (kcal/mol): -2145.4294256581
Atomization energy at 298.15 K (kcal/mol): -2159.7165505701
Atomization enthalpy at 298.15 K (kcal/mol): -2172.757442608
Atomization free energy at 298.15 K (kcal/mol): -1990.8394459631