Molecule SMILES: CC12NC1CCC2=O
Rotational constants A, B, C (GHz): 2.73869, 2.53954, 1.56662
Dipole moment mu (Debye): 3.1996
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 845.6073
Zero-point vibrational energy (Hartree): 0.143019
Internal energy at 0 K (Hartree): -363.877794
Internal energy at 298.15 K (Hartree): -363.870427
Enthalpy at 298.15 K (Hartree): -363.869483
Free energy at 298.15 K (Hartree): -363.909189
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1660.555103885
Atomization energy at 298.15 K (kcal/mol): -1671.0414067841
Atomization enthalpy at 298.15 K (kcal/mol): -1680.524950301
Atomization free energy at 298.15 K (kcal/mol): -1546.505343135