Molecule SMILES: CC12NC1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.41868, 1.50106, 1.26525
Dipole moment mu (Debye): 3.5234
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1125.1021
Zero-point vibrational energy (Hartree): 0.168551
Internal energy at 0 K (Hartree): -403.135031
Internal energy at 298.15 K (Hartree): -403.125418
Enthalpy at 298.15 K (Hartree): -403.124474
Free energy at 298.15 K (Hartree): -403.168826
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -1917.7829656561
Atomization energy at 298.15 K (kcal/mol): -1929.5261690821
Atomization enthalpy at 298.15 K (kcal/mol): -1940.788073105
Atomization free energy at 298.15 K (kcal/mol): -1782.7411463291