Molecule SMILES: Cc1c[nH]cnc1=O
Rotational constants A, B, C (GHz): 3.38021, 2.31532, 1.38571
Dipole moment mu (Debye): 7.041
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 840.6768
Zero-point vibrational energy (Hartree): 0.109338
Internal energy at 0 K (Hartree): -378.786231
Internal energy at 298.15 K (Hartree): -378.77935
Enthalpy at 298.15 K (Hartree): -378.778406
Free energy at 298.15 K (Hartree): -378.817295
Heat capacity at 298.15 K (cal/mol K): 25.597
Atomization energy at 0 K (kcal/mol): -1454.836945888
Atomization energy at 298.15 K (kcal/mol): -1462.9619324201
Atomization enthalpy at 298.15 K (kcal/mol): -1470.666487922
Atomization free energy at 298.15 K (kcal/mol): -1360.327815398