Molecule SMILES: CN1C(C=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.4732, 1.27318, 1.08944
Dipole moment mu (Debye): 2.4332
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1201.5525
Zero-point vibrational energy (Hartree): 0.158301
Internal energy at 0 K (Hartree): -419.146521
Internal energy at 298.15 K (Hartree): -419.137385
Enthalpy at 298.15 K (Hartree): -419.136441
Free energy at 298.15 K (Hartree): -419.180688
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1776.388872722
Atomization energy at 298.15 K (kcal/mol): -1787.542217688
Atomization enthalpy at 298.15 K (kcal/mol): -1798.211125706
Atomization free energy at 298.15 K (kcal/mol): -1647.95786071