Molecule SMILES: CCn1cc(nc1)C=O
Rotational constants A, B, C (GHz): 5.07756, 0.87343, 0.79264
Dipole moment mu (Debye): 7.5689
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1437.528
Zero-point vibrational energy (Hartree): 0.136656
Internal energy at 0 K (Hartree): -418.060095
Internal energy at 298.15 K (Hartree): -418.051573
Enthalpy at 298.15 K (Hartree): -418.050629
Free energy at 298.15 K (Hartree): -418.094217
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1722.498399802
Atomization energy at 298.15 K (kcal/mol): -1732.2599298061
Atomization enthalpy at 298.15 K (kcal/mol): -1741.742845814
Atomization free energy at 298.15 K (kcal/mol): -1607.410111657