Molecule SMILES: N=C1CC2CC2N1C=O
Rotational constants A, B, C (GHz): 2.94114, 1.54969, 1.10586
Dipole moment mu (Debye): 5.003
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1075.3857
Zero-point vibrational energy (Hartree): 0.137914
Internal energy at 0 K (Hartree): -418.037942
Internal energy at 298.15 K (Hartree): -418.030393
Enthalpy at 298.15 K (Hartree): -418.029449
Free energy at 298.15 K (Hartree): -418.070166
Heat capacity at 298.15 K (cal/mol K): 29.003
Atomization energy at 0 K (kcal/mol): -1708.597192925
Atomization energy at 298.15 K (kcal/mol): -1718.9692891861
Atomization enthalpy at 298.15 K (kcal/mol): -1728.452205194
Atomization free energy at 298.15 K (kcal/mol): -1592.317892698