Molecule SMILES: CC1(CCCO1)C
Rotational constants A, B, C (GHz): 3.95366, 2.28628, 2.17199
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 749.0613
Zero-point vibrational energy (Hartree): 0.171716
Internal energy at 0 K (Hartree): -310.94019
Internal energy at 298.15 K (Hartree): -310.932627
Enthalpy at 298.15 K (Hartree): -310.931683
Free energy at 298.15 K (Hartree): -310.971715
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1751.818757827
Atomization energy at 298.15 K (kcal/mol): -1763.9591744501
Atomization enthalpy at 298.15 K (kcal/mol): -1774.629337486
Atomization free energy at 298.15 K (kcal/mol): -1627.2293559131