Molecule SMILES: CC1(CO)C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.9229, 1.03997, 1.00091
Dipole moment mu (Debye): 3.1102
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1223.5577
Zero-point vibrational energy (Hartree): 0.146809
Internal energy at 0 K (Hartree): -439.071049
Internal energy at 298.15 K (Hartree): -439.0622
Enthalpy at 298.15 K (Hartree): -439.061256
Free energy at 298.15 K (Hartree): -439.104504
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1741.3004519691
Atomization energy at 298.15 K (kcal/mol): -1751.745339274
Atomization enthalpy at 298.15 K (kcal/mol): -1761.821251287
Atomization free energy at 298.15 K (kcal/mol): -1619.160217682