Molecule SMILES: C1C2OCC=CC1C=C2
Rotational constants A, B, C (GHz): 2.32193, 2.15758, 1.5954
Dipole moment mu (Debye): 1.4226
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 924.0447
Zero-point vibrational energy (Hartree): 0.162803
Internal energy at 0 K (Hartree): -385.892812
Internal energy at 298.15 K (Hartree): -385.885981
Enthalpy at 298.15 K (Hartree): -385.885036
Free energy at 298.15 K (Hartree): -385.923558
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1914.735154443
Atomization energy at 298.15 K (kcal/mol): -1927.336162672
Atomization enthalpy at 298.15 K (kcal/mol): -1938.004443181
Atomization free energy at 298.15 K (kcal/mol): -1784.77364798