Molecule SMILES: CCC1(CC1)C(C)CO
Rotational constants A, B, C (GHz): 2.46488, 0.96064, 0.91928
Dipole moment mu (Debye): 1.4439
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1493.0121
Zero-point vibrational energy (Hartree): 0.227253
Internal energy at 0 K (Hartree): -389.478472
Internal energy at 298.15 K (Hartree): -389.467419
Enthalpy at 298.15 K (Hartree): -389.466475
Free energy at 298.15 K (Hartree): -389.514609
Heat capacity at 298.15 K (cal/mol K): 41.147
Atomization energy at 0 K (kcal/mol): -2281.2142156411
Atomization energy at 298.15 K (kcal/mol): -2296.4971973361
Atomization enthalpy at 298.15 K (kcal/mol): -2310.724081384
Atomization free energy at 298.15 K (kcal/mol): -2114.5227248811