Molecule SMILES: CN1C2C1C(C)=CC2=O
Rotational constants A, B, C (GHz): 1.92305, 1.84237, 1.01436
Dipole moment mu (Debye): 4.2794
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1188.7762
Zero-point vibrational energy (Hartree): 0.14686
Internal energy at 0 K (Hartree): -401.951872
Internal energy at 298.15 K (Hartree): -401.943422
Enthalpy at 298.15 K (Hartree): -401.942478
Free energy at 298.15 K (Hartree): -401.984718
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1803.191664639
Atomization energy at 298.15 K (kcal/mol): -1813.8875555441
Atomization enthalpy at 298.15 K (kcal/mol): -1823.963467557
Atomization free energy at 298.15 K (kcal/mol): -1680.925301043