Molecule SMILES: CCC1C(N1C)C(C)=O
Rotational constants A, B, C (GHz): 2.73742, 0.91314, 0.83752
Dipole moment mu (Debye): 3.1999
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1530.4523
Zero-point vibrational energy (Hartree): 0.190977
Internal energy at 0 K (Hartree): -404.346243
Internal energy at 298.15 K (Hartree): -404.335423
Enthalpy at 298.15 K (Hartree): -404.334479
Free energy at 298.15 K (Hartree): -404.383017
Heat capacity at 298.15 K (cal/mol K): 38.362
Atomization energy at 0 K (kcal/mol): -2049.9777766501
Atomization energy at 298.15 K (kcal/mol): -2062.7406822011
Atomization enthalpy at 298.15 K (kcal/mol): -2075.188578234
Atomization free energy at 298.15 K (kcal/mol): -1903.434344862