Molecule SMILES: N=C1N2C3CC(C23)C1=O
Rotational constants A, B, C (GHz): 2.84935, 1.97344, 1.4404
Dipole moment mu (Debye): 3.9634
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 889.8541
Zero-point vibrational energy (Hartree): 0.114732
Internal energy at 0 K (Hartree): -416.781635
Internal energy at 298.15 K (Hartree): -416.775147
Enthalpy at 298.15 K (Hartree): -416.774203
Free energy at 298.15 K (Hartree): -416.812501
Heat capacity at 298.15 K (cal/mol K): 25.859
Atomization energy at 0 K (kcal/mol): -1548.104863576
Atomization energy at 298.15 K (kcal/mol): -1557.365641398
Atomization enthalpy at 298.15 K (kcal/mol): -1565.662565396
Atomization free energy at 298.15 K (kcal/mol): -1444.344367899