Molecule SMILES: CC1(O)CC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.24264, 1.18638, 1.04419
Dipole moment mu (Debye): 2.6363
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1185.9492
Zero-point vibrational energy (Hartree): 0.14528
Internal energy at 0 K (Hartree): -439.052582
Internal energy at 298.15 K (Hartree): -439.04373
Enthalpy at 298.15 K (Hartree): -439.042785
Free energy at 298.15 K (Hartree): -439.085831
Heat capacity at 298.15 K (cal/mol K): 33.644
Atomization energy at 0 K (kcal/mol): -1729.712243266
Atomization energy at 298.15 K (kcal/mol): -1740.155248044
Atomization enthalpy at 298.15 K (kcal/mol): -1750.230532548
Atomization free energy at 298.15 K (kcal/mol): -1607.4427421251