Molecule SMILES: CC1(O)CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.68131, 1.62893, 1.35331
Dipole moment mu (Debye): 3.8254
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 998.3491
Zero-point vibrational energy (Hartree): 0.147536
Internal energy at 0 K (Hartree): -439.071249
Internal energy at 298.15 K (Hartree): -439.063172
Enthalpy at 298.15 K (Hartree): -439.062228
Free energy at 298.15 K (Hartree): -439.103396
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1741.4259537691
Atomization energy at 298.15 K (kcal/mol): -1752.355278022
Atomization enthalpy at 298.15 K (kcal/mol): -1762.431190035
Atomization free energy at 298.15 K (kcal/mol): -1618.4649377101