Molecule SMILES: C1C2C=CCC3OC3C12
Rotational constants A, B, C (GHz): 2.37051, 1.98519, 1.30645
Dipole moment mu (Debye): 1.6618
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1003.6997
Zero-point vibrational energy (Hartree): 0.161873
Internal energy at 0 K (Hartree): -385.859984
Internal energy at 298.15 K (Hartree): -385.852779
Enthalpy at 298.15 K (Hartree): -385.851835
Free energy at 298.15 K (Hartree): -385.891295
Heat capacity at 298.15 K (cal/mol K): 29.59
Atomization energy at 0 K (kcal/mol): -1894.1352889911
Atomization energy at 298.15 K (kcal/mol): -1906.5016088541
Atomization enthalpy at 298.15 K (kcal/mol): -1917.170516872
Atomization free energy at 298.15 K (kcal/mol): -1764.5283251131