Molecule SMILES: CC1(OCC1O)C1CC1
Rotational constants A, B, C (GHz): 2.69191, 1.24533, 1.11519
Dipole moment mu (Debye): 2.2031
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1213.0078
Zero-point vibrational energy (Hartree): 0.180861
Internal energy at 0 K (Hartree): -424.190978
Internal energy at 298.15 K (Hartree): -424.181421
Enthalpy at 298.15 K (Hartree): -424.180477
Free energy at 298.15 K (Hartree): -424.225521
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -1964.81853026
Atomization energy at 298.15 K (kcal/mol): -1977.485426934
Atomization enthalpy at 298.15 K (kcal/mol): -1989.340326962
Atomization free energy at 298.15 K (kcal/mol): -1823.612690026