Molecule SMILES: CC1C2(C)NC1(C)C2=O
Rotational constants A, B, C (GHz): 1.92869, 1.90275, 1.17997
Dipole moment mu (Debye): 1.973
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1133.802
Zero-point vibrational energy (Hartree): 0.168948
Internal energy at 0 K (Hartree): -403.118418
Internal energy at 298.15 K (Hartree): -403.108834
Enthalpy at 298.15 K (Hartree): -403.10789
Free energy at 298.15 K (Hartree): -403.15218
Heat capacity at 298.15 K (cal/mol K): 35.658
Atomization energy at 0 K (kcal/mol): -1907.3581586391
Atomization energy at 298.15 K (kcal/mol): -1919.1195598261
Atomization enthalpy at 298.15 K (kcal/mol): -1930.381463849
Atomization free energy at 298.15 K (kcal/mol): -1772.295631515