Molecule SMILES: CC12NC1C(=O)N1CC21
Rotational constants A, B, C (GHz): 2.8629, 1.67655, 1.30684
Dipole moment mu (Debye): 4.8318
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 996.343
Zero-point vibrational energy (Hartree): 0.136923
Internal energy at 0 K (Hartree): -417.982031
Internal energy at 298.15 K (Hartree): -417.974568
Enthalpy at 298.15 K (Hartree): -417.973624
Free energy at 298.15 K (Hartree): -418.013677
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1673.512537226
Atomization energy at 298.15 K (kcal/mol): -1683.938599261
Atomization enthalpy at 298.15 K (kcal/mol): -1693.421515269
Atomization free energy at 298.15 K (kcal/mol): -1556.870536797