Molecule SMILES: N=C1C2CC2N1C=O
Rotational constants A, B, C (GHz): 3.71992, 1.96858, 1.42336
Dipole moment mu (Debye): 4.6994
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 844.9655
Zero-point vibrational energy (Hartree): 0.107783
Internal energy at 0 K (Hartree): -378.710436
Internal energy at 298.15 K (Hartree): -378.703616
Enthalpy at 298.15 K (Hartree): -378.702672
Free energy at 298.15 K (Hartree): -378.741698
Heat capacity at 298.15 K (cal/mol K): 25.15
Atomization energy at 0 K (kcal/mol): -1407.274901233
Atomization energy at 298.15 K (kcal/mol): -1415.438165814
Atomization enthalpy at 298.15 K (kcal/mol): -1423.142721316
Atomization free energy at 298.15 K (kcal/mol): -1312.890017525