Molecule SMILES: CCc1c[nH]ncc1=O
Rotational constants A, B, C (GHz): 2.89281, 1.40034, 1.014
Dipole moment mu (Debye): 4.9452
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1164.9416
Zero-point vibrational energy (Hartree): 0.13792
Internal energy at 0 K (Hartree): -418.04485
Internal energy at 298.15 K (Hartree): -418.036722
Enthalpy at 298.15 K (Hartree): -418.035778
Free energy at 298.15 K (Hartree): -418.07779
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1712.932025097
Atomization energy at 298.15 K (kcal/mol): -1722.940793647
Atomization enthalpy at 298.15 K (kcal/mol): -1732.423709655
Atomization free energy at 298.15 K (kcal/mol): -1597.102021314