Molecule SMILES: CC(=O)C1=CN(CC1)C
Rotational constants A, B, C (GHz): 3.59315, 1.0167, 0.81161
Dipole moment mu (Debye): 4.6008
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1435.448
Zero-point vibrational energy (Hartree): 0.170333
Internal energy at 0 K (Hartree): -403.185119
Internal energy at 298.15 K (Hartree): -403.175498
Enthalpy at 298.15 K (Hartree): -403.174554
Free energy at 298.15 K (Hartree): -403.219949
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1949.213636448
Atomization energy at 298.15 K (kcal/mol): -1960.9518198021
Atomization enthalpy at 298.15 K (kcal/mol): -1972.213723825
Atomization free energy at 298.15 K (kcal/mol): -1814.821288936