Molecule SMILES: CCC1C=CCC1OC
Rotational constants A, B, C (GHz): 2.24444, 1.28244, 0.89237
Dipole moment mu (Debye): 1.0021
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1400.6512
Zero-point vibrational energy (Hartree): 0.205571
Internal energy at 0 K (Hartree): -388.295853
Internal energy at 298.15 K (Hartree): -388.286061
Enthalpy at 298.15 K (Hartree): -388.285117
Free energy at 298.15 K (Hartree): -388.330754
Heat capacity at 298.15 K (cal/mol K): 36.319
Atomization energy at 0 K (kcal/mol): -2166.9617694841
Atomization energy at 298.15 K (kcal/mol): -2181.2589345401
Atomization enthalpy at 298.15 K (kcal/mol): -2194.299826578
Atomization free energy at 298.15 K (kcal/mol): -2012.8656393721