Molecule SMILES: CC1C2N(C)C(=O)C12C
Rotational constants A, B, C (GHz): 2.07354, 1.63015, 1.29285
Dipole moment mu (Debye): 3.4925
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1125.5218
Zero-point vibrational energy (Hartree): 0.169465
Internal energy at 0 K (Hartree): -403.152424
Internal energy at 298.15 K (Hartree): -403.142784
Enthalpy at 298.15 K (Hartree): -403.14184
Free energy at 298.15 K (Hartree): -403.186482
Heat capacity at 298.15 K (cal/mol K): 35.144
Atomization energy at 0 K (kcal/mol): -1928.697229693
Atomization energy at 298.15 K (kcal/mol): -1940.4234903761
Atomization enthalpy at 298.15 K (kcal/mol): -1951.685394399
Atomization free energy at 298.15 K (kcal/mol): -1793.8204452331