Molecule SMILES: NC(=O)C12NC1C1CC21
Rotational constants A, B, C (GHz): 3.56339, 1.37041, 1.1334
Dipole moment mu (Debye): 3.3515
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1075.7581
Zero-point vibrational energy (Hartree): 0.136697
Internal energy at 0 K (Hartree): -417.956925
Internal energy at 298.15 K (Hartree): -417.949101
Enthalpy at 298.15 K (Hartree): -417.948157
Free energy at 298.15 K (Hartree): -417.989193
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1657.758296272
Atomization energy at 298.15 K (kcal/mol): -1667.957827558
Atomization enthalpy at 298.15 K (kcal/mol): -1677.440743566
Atomization free energy at 298.15 K (kcal/mol): -1541.506606441