Molecule SMILES: OC1CCCN=COC1
Rotational constants A, B, C (GHz): 2.49254, 1.47036, 1.03766
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1170.4514
Zero-point vibrational energy (Hartree): 0.172477
Internal energy at 0 K (Hartree): -440.278932
Internal energy at 298.15 K (Hartree): -440.270448
Enthalpy at 298.15 K (Hartree): -440.269504
Free energy at 298.15 K (Hartree): -440.311752
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1871.406285502
Atomization energy at 298.15 K (kcal/mol): -1883.85731908
Atomization enthalpy at 298.15 K (kcal/mol): -1895.119223103
Atomization free energy at 298.15 K (kcal/mol): -1735.496621228