Molecule SMILES: CC1C(C)C1CCCO
Rotational constants A, B, C (GHz): 3.10382, 0.67662, 0.63176
Dipole moment mu (Debye): 1.3158
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1904.4721
Zero-point vibrational energy (Hartree): 0.227177
Internal energy at 0 K (Hartree): -389.479392
Internal energy at 298.15 K (Hartree): -389.467973
Enthalpy at 298.15 K (Hartree): -389.467028
Free energy at 298.15 K (Hartree): -389.516818
Heat capacity at 298.15 K (cal/mol K): 40.898
Atomization energy at 0 K (kcal/mol): -2281.7915239211
Atomization energy at 298.15 K (kcal/mol): -2296.8448373221
Atomization enthalpy at 298.15 K (kcal/mol): -2311.071093861
Atomization free energy at 298.15 K (kcal/mol): -2115.9088922621