Molecule SMILES: CC12NC1C(=O)C1CC21
Rotational constants A, B, C (GHz): 2.64379, 1.66585, 1.29204
Dipole moment mu (Debye): 3.7909
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1027.6565
Zero-point vibrational energy (Hartree): 0.148677
Internal energy at 0 K (Hartree): -401.937108
Internal energy at 298.15 K (Hartree): -401.929535
Enthalpy at 298.15 K (Hartree): -401.928591
Free energy at 298.15 K (Hartree): -401.96882
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1793.927121763
Atomization energy at 298.15 K (kcal/mol): -1805.173338061
Atomization enthalpy at 298.15 K (kcal/mol): -1815.249250074
Atomization free energy at 298.15 K (kcal/mol): -1670.949162961