Molecule SMILES: CC1(CN=CN1C=O)C
Rotational constants A, B, C (GHz): 2.304, 1.53604, 1.15997
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1127.0272
Zero-point vibrational energy (Hartree): 0.1592
Internal energy at 0 K (Hartree): -419.256023
Internal energy at 298.15 K (Hartree): -419.247083
Enthalpy at 298.15 K (Hartree): -419.246139
Free energy at 298.15 K (Hartree): -419.289931
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1845.1023632401
Atomization energy at 298.15 K (kcal/mol): -1856.37869997
Atomization enthalpy at 298.15 K (kcal/mol): -1867.0476079881
Atomization free energy at 298.15 K (kcal/mol): -1716.5088263971