Molecule SMILES: CC1C(CO)C2NC12C
Rotational constants A, B, C (GHz): 3.00961, 1.16869, 0.99245
Dipole moment mu (Debye): 2.6955
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1289.2287
Zero-point vibrational energy (Hartree): 0.193225
Internal energy at 0 K (Hartree): -404.306118
Internal energy at 298.15 K (Hartree): -404.296247
Enthalpy at 298.15 K (Hartree): -404.295303
Free energy at 298.15 K (Hartree): -404.340502
Heat capacity at 298.15 K (cal/mol K): 37.137
Atomization energy at 0 K (kcal/mol): -2024.7989780251
Atomization energy at 298.15 K (kcal/mol): -2038.157389617
Atomization enthalpy at 298.15 K (kcal/mol): -2050.60528565
Atomization free energy at 298.15 K (kcal/mol): -1876.7557997271