Molecule SMILES: N=C1OC2C=CCNC12
Rotational constants A, B, C (GHz): 3.40958, 1.48005, 1.13271
Dipole moment mu (Debye): 3.2875
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1061.221
Zero-point vibrational energy (Hartree): 0.138668
Internal energy at 0 K (Hartree): -417.998448
Internal energy at 298.15 K (Hartree): -417.991176
Enthalpy at 298.15 K (Hartree): -417.990231
Free energy at 298.15 K (Hartree): -418.03031
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1683.814352479
Atomization energy at 298.15 K (kcal/mol): -1694.360268733
Atomization enthalpy at 298.15 K (kcal/mol): -1703.842557232
Atomization free energy at 298.15 K (kcal/mol): -1567.307893994