Molecule SMILES: CC1(CO)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.61974, 1.50367, 1.24373
Dipole moment mu (Debye): 4.1184
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1060.8149
Zero-point vibrational energy (Hartree): 0.146717
Internal energy at 0 K (Hartree): -439.049237
Internal energy at 298.15 K (Hartree): -439.040582
Enthalpy at 298.15 K (Hartree): -439.039638
Free energy at 298.15 K (Hartree): -439.082193
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1727.613225661
Atomization energy at 298.15 K (kcal/mol): -1738.179849712
Atomization enthalpy at 298.15 K (kcal/mol): -1748.255761725
Atomization free energy at 298.15 K (kcal/mol): -1605.159864383