Molecule SMILES: OC1CC(=N)OCC=C1
Rotational constants A, B, C (GHz): 2.315, 1.56065, 0.99036
Dipole moment mu (Debye): 3.9036
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1169.8121
Zero-point vibrational energy (Hartree): 0.148211
Internal energy at 0 K (Hartree): -439.08207
Internal energy at 298.15 K (Hartree): -439.073636
Enthalpy at 298.15 K (Hartree): -439.072692
Free energy at 298.15 K (Hartree): -439.115429
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1748.216228658
Atomization energy at 298.15 K (kcal/mol): -1758.9215321981
Atomization enthalpy at 298.15 K (kcal/mol): -1768.9974442111
Atomization free energy at 298.15 K (kcal/mol): -1626.015753507