Molecule SMILES: CC1CNC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.97902, 1.3772, 0.97193
Dipole moment mu (Debye): 3.7802
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1169.4281
Zero-point vibrational energy (Hartree): 0.138309
Internal energy at 0 K (Hartree): -455.243213
Internal energy at 298.15 K (Hartree): -455.23498
Enthalpy at 298.15 K (Hartree): -455.234036
Free energy at 298.15 K (Hartree): -455.276168
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1700.7307401011
Atomization energy at 298.15 K (kcal/mol): -1710.672992697
Atomization enthalpy at 298.15 K (kcal/mol): -1720.155908705
Atomization free energy at 298.15 K (kcal/mol): -1584.654125281