Molecule SMILES: Cc1c[nH]c(c1N)C=O
Rotational constants A, B, C (GHz): 3.33447, 1.21738, 0.89755
Dipole moment mu (Debye): 3.7905
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1254.6841
Zero-point vibrational energy (Hartree): 0.136705
Internal energy at 0 K (Hartree): -418.06943
Internal energy at 298.15 K (Hartree): -418.060513
Enthalpy at 298.15 K (Hartree): -418.059569
Free energy at 298.15 K (Hartree): -418.102813
Heat capacity at 298.15 K (cal/mol K): 32.963
Atomization energy at 0 K (kcal/mol): -1728.3561963171
Atomization energy at 298.15 K (kcal/mol): -1737.8698602661
Atomization enthalpy at 298.15 K (kcal/mol): -1747.352776274
Atomization free energy at 298.15 K (kcal/mol): -1612.8041790211