Molecule SMILES: ON=C1CC2N=COC12
Rotational constants A, B, C (GHz): 3.90985, 1.23127, 1.07225
Dipole moment mu (Debye): 1.2129
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1092.2384
Zero-point vibrational energy (Hartree): 0.113532
Internal energy at 0 K (Hartree): -453.896801
Internal energy at 298.15 K (Hartree): -453.889531
Enthalpy at 298.15 K (Hartree): -453.888587
Free energy at 298.15 K (Hartree): -453.929048
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1483.696712307
Atomization energy at 298.15 K (kcal/mol): -1492.466150582
Atomization enthalpy at 298.15 K (kcal/mol): -1500.76307458
Atomization free energy at 298.15 K (kcal/mol): -1380.546782887