Molecule SMILES: CC1C2C=CCOC12C
Rotational constants A, B, C (GHz): 2.1082, 1.77138, 1.39363
Dipole moment mu (Debye): 1.0614
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1077.8498
Zero-point vibrational energy (Hartree): 0.182281
Internal energy at 0 K (Hartree): -387.087834
Internal energy at 298.15 K (Hartree): -387.078976
Enthalpy at 298.15 K (Hartree): -387.078032
Free energy at 298.15 K (Hartree): -387.120834
Heat capacity at 298.15 K (cal/mol K): 34.31
Atomization energy at 0 K (kcal/mol): -2036.7705947271
Atomization energy at 298.15 K (kcal/mol): -2049.8767477011
Atomization enthalpy at 298.15 K (kcal/mol): -2061.731647729
Atomization free energy at 298.15 K (kcal/mol): -1894.8525317781