Molecule SMILES: OC1CC2C=CCOC12
Rotational constants A, B, C (GHz): 3.05481, 1.52042, 1.15894
Dipole moment mu (Debye): 2.4947
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1076.53
Zero-point vibrational energy (Hartree): 0.161195
Internal energy at 0 K (Hartree): -423.016478
Internal energy at 298.15 K (Hartree): -423.008892
Enthalpy at 298.15 K (Hartree): -423.007947
Free energy at 298.15 K (Hartree): -423.048408
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1855.6608296741
Atomization energy at 298.15 K (kcal/mol): -1867.7874410991
Atomization enthalpy at 298.15 K (kcal/mol): -1878.455721608
Atomization free energy at 298.15 K (kcal/mol): -1726.1862701951