Molecule SMILES: CCC1=C2CCC2OC1
Rotational constants A, B, C (GHz): 2.97493, 1.23765, 0.951
Dipole moment mu (Debye): 1.6628
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1304.3285
Zero-point vibrational energy (Hartree): 0.183065
Internal energy at 0 K (Hartree): -387.069739
Internal energy at 298.15 K (Hartree): -387.061055
Enthalpy at 298.15 K (Hartree): -387.060111
Free energy at 298.15 K (Hartree): -387.103467
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -2025.4158193721
Atomization energy at 298.15 K (kcal/mol): -2038.6311589121
Atomization enthalpy at 298.15 K (kcal/mol): -2050.48605894
Atomization free energy at 298.15 K (kcal/mol): -1883.9545829751