Molecule SMILES: CCc1cnc(o1)C=O
Rotational constants A, B, C (GHz): 4.42386, 0.93925, 0.81206
Dipole moment mu (Debye): 5.2363
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1389.5072
Zero-point vibrational energy (Hartree): 0.123912
Internal energy at 0 K (Hartree): -437.934363
Internal energy at 298.15 K (Hartree): -437.925943
Enthalpy at 298.15 K (Hartree): -437.924999
Free energy at 298.15 K (Hartree): -437.968289
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1655.8713767091
Atomization energy at 298.15 K (kcal/mol): -1664.8083598871
Atomization enthalpy at 298.15 K (kcal/mol): -1673.6982798901
Atomization free energy at 298.15 K (kcal/mol): -1547.3976609331