Molecule SMILES: OC1COC(=N)CC=C1
Rotational constants A, B, C (GHz): 2.64575, 1.50445, 1.18046
Dipole moment mu (Debye): 3.548
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1082.2888
Zero-point vibrational energy (Hartree): 0.148669
Internal energy at 0 K (Hartree): -439.081934
Internal energy at 298.15 K (Hartree): -439.073547
Enthalpy at 298.15 K (Hartree): -439.072603
Free energy at 298.15 K (Hartree): -439.115089
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1748.130887434
Atomization energy at 298.15 K (kcal/mol): -1758.865683897
Atomization enthalpy at 298.15 K (kcal/mol): -1768.94159591
Atomization free energy at 298.15 K (kcal/mol): -1625.802400447