Molecule SMILES: CCc1nc(co1)C=O
Rotational constants A, B, C (GHz): 4.43377, 0.92841, 0.81114
Dipole moment mu (Debye): 4.5668
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1397.9783
Zero-point vibrational energy (Hartree): 0.123999
Internal energy at 0 K (Hartree): -437.937081
Internal energy at 298.15 K (Hartree): -437.928661
Enthalpy at 298.15 K (Hartree): -437.927717
Free energy at 298.15 K (Hartree): -437.971166
Heat capacity at 298.15 K (cal/mol K): 29.694
Atomization energy at 0 K (kcal/mol): -1657.576946171
Atomization energy at 298.15 K (kcal/mol): -1666.513929349
Atomization enthalpy at 298.15 K (kcal/mol): -1675.403849352
Atomization free energy at 298.15 K (kcal/mol): -1549.203004326