Molecule SMILES: N=C1OC2C3CN3C12
Rotational constants A, B, C (GHz): 4.38623, 2.12189, 1.89433
Dipole moment mu (Debye): 2.5513
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 723.0468
Zero-point vibrational energy (Hartree): 0.108752
Internal energy at 0 K (Hartree): -378.647967
Internal energy at 298.15 K (Hartree): -378.642119
Enthalpy at 298.15 K (Hartree): -378.641175
Free energy at 298.15 K (Hartree): -378.677796
Heat capacity at 298.15 K (cal/mol K): 23.267
Atomization energy at 0 K (kcal/mol): -1368.075041512
Atomization energy at 298.15 K (kcal/mol): -1376.848244841
Atomization enthalpy at 298.15 K (kcal/mol): -1384.552800343
Atomization free energy at 298.15 K (kcal/mol): -1272.790937407