Molecule SMILES: CC12CN1CCNC2=O
Rotational constants A, B, C (GHz): 2.18861, 1.92639, 1.28122
Dipole moment mu (Debye): 3.1463
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1040.9101
Zero-point vibrational energy (Hartree): 0.160967
Internal energy at 0 K (Hartree): -419.224263
Internal energy at 298.15 K (Hartree): -419.215968
Enthalpy at 298.15 K (Hartree): -419.215024
Free energy at 298.15 K (Hartree): -419.257061
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1825.1726774
Atomization energy at 298.15 K (kcal/mol): -1836.853757435
Atomization enthalpy at 298.15 K (kcal/mol): -1847.522665453
Atomization free energy at 298.15 K (kcal/mol): -1695.8826055671