Molecule SMILES: CC1CN(C=O)C(=N)C1
Rotational constants A, B, C (GHz): 3.39656, 1.15633, 0.89037
Dipole moment mu (Debye): 5.1855
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1300.1763
Zero-point vibrational energy (Hartree): 0.160678
Internal energy at 0 K (Hartree): -419.263059
Internal energy at 298.15 K (Hartree): -419.254442
Enthalpy at 298.15 K (Hartree): -419.253497
Free energy at 298.15 K (Hartree): -419.296391
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1849.517516564
Atomization energy at 298.15 K (kcal/mol): -1860.996538701
Atomization enthalpy at 298.15 K (kcal/mol): -1871.66481921
Atomization free energy at 298.15 K (kcal/mol): -1720.5625345371