Molecule SMILES: CC1C2NC2(C)C1=O
Rotational constants A, B, C (GHz): 3.19741, 2.00086, 1.42031
Dipole moment mu (Debye): 3.5934
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 914.8578
Zero-point vibrational energy (Hartree): 0.141007
Internal energy at 0 K (Hartree): -363.843143
Internal energy at 298.15 K (Hartree): -363.83505
Enthalpy at 298.15 K (Hartree): -363.834106
Free energy at 298.15 K (Hartree): -363.875354
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1638.811289526
Atomization energy at 298.15 K (kcal/mol): -1648.8420208911
Atomization enthalpy at 298.15 K (kcal/mol): -1658.325564408
Atomization free energy at 298.15 K (kcal/mol): -1525.27357612