Molecule SMILES: CCC1CC1(C)CO
Rotational constants A, B, C (GHz): 4.47586, 1.04205, 0.97114
Dipole moment mu (Debye): 1.3424
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1308.7357
Zero-point vibrational energy (Hartree): 0.198411
Internal energy at 0 K (Hartree): -350.196078
Internal energy at 298.15 K (Hartree): -350.186129
Enthalpy at 298.15 K (Hartree): -350.185184
Free energy at 298.15 K (Hartree): -350.230546
Heat capacity at 298.15 K (cal/mol K): 36.374
Atomization energy at 0 K (kcal/mol): -2008.2001099571
Atomization energy at 298.15 K (kcal/mol): -2021.5095758471
Atomization enthalpy at 298.15 K (kcal/mol): -2033.95747188
Atomization free energy at 298.15 K (kcal/mol): -1862.9593868531