Molecule SMILES: Cc1c([nH]nn1)CO
Rotational constants A, B, C (GHz): 3.4048, 1.79921, 1.20302
Dipole moment mu (Debye): 5.61
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 958.6324
Zero-point vibrational energy (Hartree): 0.119365
Internal energy at 0 K (Hartree): -395.980279
Internal energy at 298.15 K (Hartree): -395.97225
Enthalpy at 298.15 K (Hartree): -395.971306
Free energy at 298.15 K (Hartree): -396.013612
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1427.6570210621
Atomization energy at 298.15 K (kcal/mol): -1435.949552497
Atomization enthalpy at 298.15 K (kcal/mol): -1444.2471040041
Atomization free energy at 298.15 K (kcal/mol): -1327.5781206881