Molecule SMILES: CC(C)C1CC1(O)CO
Rotational constants A, B, C (GHz): 3.18868, 0.89419, 0.82733
Dipole moment mu (Debye): 0.8149
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1523.7475
Zero-point vibrational energy (Hartree): 0.202787
Internal energy at 0 K (Hartree): -425.413881
Internal energy at 298.15 K (Hartree): -425.402815
Enthalpy at 298.15 K (Hartree): -425.401871
Free energy at 298.15 K (Hartree): -425.450127
Heat capacity at 298.15 K (cal/mol K): 40.548
Atomization energy at 0 K (kcal/mol): -2104.3495489731
Atomization energy at 298.15 K (kcal/mol): -2117.8466400541
Atomization enthalpy at 298.15 K (kcal/mol): -2130.8875320921
Atomization free energy at 298.15 K (kcal/mol): -1950.8413947941