Molecule SMILES: CC1C(C)C1(O)CCO
Rotational constants A, B, C (GHz): 2.88041, 0.86653, 0.80612
Dipole moment mu (Debye): 0.5627
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1567.3386
Zero-point vibrational energy (Hartree): 0.202678
Internal energy at 0 K (Hartree): -425.411482
Internal energy at 298.15 K (Hartree): -425.400158
Enthalpy at 298.15 K (Hartree): -425.399214
Free energy at 298.15 K (Hartree): -425.447928
Heat capacity at 298.15 K (cal/mol K): 40.857
Atomization energy at 0 K (kcal/mol): -2102.844154882
Atomization energy at 298.15 K (kcal/mol): -2116.179348641
Atomization enthalpy at 298.15 K (kcal/mol): -2129.220240679
Atomization free energy at 298.15 K (kcal/mol): -1949.461502503