Molecule SMILES: CC1C2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.46557, 1.45205, 1.4171
Dipole moment mu (Debye): 1.7079
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1013.4282
Zero-point vibrational energy (Hartree): 0.161343
Internal energy at 0 K (Hartree): -385.85972
Internal energy at 298.15 K (Hartree): -385.852769
Enthalpy at 298.15 K (Hartree): -385.851825
Free energy at 298.15 K (Hartree): -385.890631
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1893.969626615
Atomization energy at 298.15 K (kcal/mol): -1906.4953337641
Atomization enthalpy at 298.15 K (kcal/mol): -1917.164241782
Atomization free energy at 298.15 K (kcal/mol): -1764.111659137