Molecule SMILES: N=C1OCC2CN2C=C1
Rotational constants A, B, C (GHz): 3.58992, 1.43513, 1.10231
Dipole moment mu (Debye): 4.3852
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1074.8233
Zero-point vibrational energy (Hartree): 0.138638
Internal energy at 0 K (Hartree): -417.990783
Internal energy at 298.15 K (Hartree): -417.983573
Enthalpy at 298.15 K (Hartree): -417.982629
Free energy at 298.15 K (Hartree): -418.022424
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1679.0044959941
Atomization energy at 298.15 K (kcal/mol): -1689.589317806
Atomization enthalpy at 298.15 K (kcal/mol): -1699.072233814
Atomization free energy at 298.15 K (kcal/mol): -1562.35935802