Molecule SMILES: N=C1N(CC11CN1)C=O
Rotational constants A, B, C (GHz): 3.89033, 1.16327, 0.96349
Dipole moment mu (Debye): 3.2802
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1187.3077
Zero-point vibrational energy (Hartree): 0.125099
Internal energy at 0 K (Hartree): -434.05478
Internal energy at 298.15 K (Hartree): -434.046635
Enthalpy at 298.15 K (Hartree): -434.045691
Free energy at 298.15 K (Hartree): -434.087933
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1570.559018123
Atomization energy at 298.15 K (kcal/mol): -1579.667938767
Atomization enthalpy at 298.15 K (kcal/mol): -1588.55785877
Atomization free energy at 298.15 K (kcal/mol): -1461.240047724