Molecule SMILES: C1OC2C3C=CCC1C23
Rotational constants A, B, C (GHz): 2.55978, 2.07439, 1.62007
Dipole moment mu (Debye): 1.5853
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 910.573
Zero-point vibrational energy (Hartree): 0.163101
Internal energy at 0 K (Hartree): -385.889976
Internal energy at 298.15 K (Hartree): -385.883303
Enthalpy at 298.15 K (Hartree): -385.882359
Free energy at 298.15 K (Hartree): -385.920893
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1912.955538919
Atomization energy at 298.15 K (kcal/mol): -1925.65569357
Atomization enthalpy at 298.15 K (kcal/mol): -1936.324601588
Atomization free energy at 298.15 K (kcal/mol): -1783.1013364951