Molecule SMILES: CCC1OC2(C)CC12O
Rotational constants A, B, C (GHz): 2.66045, 1.2174, 0.99667
Dipole moment mu (Debye): 1.9253
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1303.9483
Zero-point vibrational energy (Hartree): 0.179808
Internal energy at 0 K (Hartree): -424.193503
Internal energy at 298.15 K (Hartree): -424.183672
Enthalpy at 298.15 K (Hartree): -424.182728
Free energy at 298.15 K (Hartree): -424.227849
Heat capacity at 298.15 K (cal/mol K): 36.921
Atomization energy at 0 K (kcal/mol): -1966.4029904851
Atomization energy at 298.15 K (kcal/mol): -1978.897949693
Atomization enthalpy at 298.15 K (kcal/mol): -1990.752849721
Atomization free energy at 298.15 K (kcal/mol): -1825.073530978