Molecule SMILES: CN1CC1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.8455, 0.90569, 0.88034
Dipole moment mu (Debye): 3.31
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1376.1323
Zero-point vibrational energy (Hartree): 0.147653
Internal energy at 0 K (Hartree): -435.261426
Internal energy at 298.15 K (Hartree): -435.25233
Enthalpy at 298.15 K (Hartree): -435.251386
Free energy at 298.15 K (Hartree): -435.295958
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1699.888623023
Atomization energy at 298.15 K (kcal/mol): -1710.177888096
Atomization enthalpy at 298.15 K (kcal/mol): -1720.253800109
Atomization free energy at 298.15 K (kcal/mol): -1578.064025763