Molecule SMILES: CC12NC(=O)C1N1CC21
Rotational constants A, B, C (GHz): 2.47418, 1.91635, 1.3526
Dipole moment mu (Debye): 4.2014
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 970.8009
Zero-point vibrational energy (Hartree): 0.136315
Internal energy at 0 K (Hartree): -417.968114
Internal energy at 298.15 K (Hartree): -417.960587
Enthalpy at 298.15 K (Hartree): -417.959643
Free energy at 298.15 K (Hartree): -417.99974
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1664.7794944731
Atomization energy at 298.15 K (kcal/mol): -1675.165395932
Atomization enthalpy at 298.15 K (kcal/mol): -1684.64831194
Atomization free energy at 298.15 K (kcal/mol): -1548.124943864