Molecule SMILES: Cc1cn(cc1C)C=O
Rotational constants A, B, C (GHz): 3.42792, 1.10815, 0.84619
Dipole moment mu (Debye): 2.9112
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1345.7969
Zero-point vibrational energy (Hartree): 0.147173
Internal energy at 0 K (Hartree): -402.021316
Internal energy at 298.15 K (Hartree): -402.012326
Enthalpy at 298.15 K (Hartree): -402.011382
Free energy at 298.15 K (Hartree): -402.055008
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -1846.768399635
Atomization energy at 298.15 K (kcal/mol): -1857.12543568
Atomization enthalpy at 298.15 K (kcal/mol): -1867.2013476931
Atomization free energy at 298.15 K (kcal/mol): -1725.032908653