Molecule SMILES: CN1C2C1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.80774, 1.43521, 1.08115
Dipole moment mu (Debye): 4.9566
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1135.3594
Zero-point vibrational energy (Hartree): 0.135033
Internal energy at 0 K (Hartree): -417.932223
Internal energy at 298.15 K (Hartree): -417.924127
Enthalpy at 298.15 K (Hartree): -417.923183
Free energy at 298.15 K (Hartree): -417.96478
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1642.2575689541
Atomization energy at 298.15 K (kcal/mol): -1652.286417792
Atomization enthalpy at 298.15 K (kcal/mol): -1661.7693338
Atomization free energy at 298.15 K (kcal/mol): -1526.1872292241