Molecule SMILES: CN=C1C(C)CN1C=O
Rotational constants A, B, C (GHz): 2.28533, 1.39596, 0.92096
Dipole moment mu (Debye): 3.6247
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1290.4483
Zero-point vibrational energy (Hartree): 0.158239
Internal energy at 0 K (Hartree): -419.228084
Internal energy at 298.15 K (Hartree): -419.218494
Enthalpy at 298.15 K (Hartree): -419.21755
Free energy at 298.15 K (Hartree): -419.262994
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1827.5703892891
Atomization energy at 298.15 K (kcal/mol): -1838.4388451691
Atomization enthalpy at 298.15 K (kcal/mol): -1849.107753187
Atomization free energy at 298.15 K (kcal/mol): -1699.605616464