Molecule SMILES: CC12N3CC1(C3)NC2=O
Rotational constants A, B, C (GHz): 2.93842, 1.71559, 1.42733
Dipole moment mu (Debye): 3.215
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 948.1483
Zero-point vibrational energy (Hartree): 0.135523
Internal energy at 0 K (Hartree): -417.867613
Internal energy at 298.15 K (Hartree): -417.860057
Enthalpy at 298.15 K (Hartree): -417.859113
Free energy at 298.15 K (Hartree): -417.899284
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1601.714212464
Atomization energy at 298.15 K (kcal/mol): -1612.081916162
Atomization enthalpy at 298.15 K (kcal/mol): -1621.56483217
Atomization free energy at 298.15 K (kcal/mol): -1485.0878997601