Molecule SMILES: CC1=CNC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.18351, 1.40612, 1.06377
Dipole moment mu (Debye): 3.3979
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1136.2103
Zero-point vibrational energy (Hartree): 0.149659
Internal energy at 0 K (Hartree): -401.996909
Internal energy at 298.15 K (Hartree): -401.989005
Enthalpy at 298.15 K (Hartree): -401.988061
Free energy at 298.15 K (Hartree): -402.029157
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1831.452787472
Atomization energy at 298.15 K (kcal/mol): -1842.4912982911
Atomization enthalpy at 298.15 K (kcal/mol): -1852.567210304
Atomization free energy at 298.15 K (kcal/mol): -1708.811173494