Molecule SMILES: CC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 3.37392, 2.47593, 1.88821
Dipole moment mu (Debye): 1.2791
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 787.4978
Zero-point vibrational energy (Hartree): 0.168889
Internal energy at 0 K (Hartree): -310.914919
Internal energy at 298.15 K (Hartree): -310.906297
Enthalpy at 298.15 K (Hartree): -310.905353
Free energy at 298.15 K (Hartree): -310.94668
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1735.960977888
Atomization energy at 298.15 K (kcal/mol): -1747.43686248
Atomization enthalpy at 298.15 K (kcal/mol): -1758.107025516
Atomization free energy at 298.15 K (kcal/mol): -1611.5196680981