Molecule SMILES: CCc1c[nH]cnc1=O
Rotational constants A, B, C (GHz): 2.88836, 1.43459, 1.03179
Dipole moment mu (Debye): 6.9485
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1151.9174
Zero-point vibrational energy (Hartree): 0.138023
Internal energy at 0 K (Hartree): -418.074246
Internal energy at 298.15 K (Hartree): -418.066109
Enthalpy at 298.15 K (Hartree): -418.065165
Free energy at 298.15 K (Hartree): -418.107217
Heat capacity at 298.15 K (cal/mol K): 30.387
Atomization energy at 0 K (kcal/mol): -1731.3782796611
Atomization energy at 298.15 K (kcal/mol): -1741.38140063
Atomization enthalpy at 298.15 K (kcal/mol): -1750.864316638
Atomization free energy at 298.15 K (kcal/mol): -1615.567728657