Molecule SMILES: Cc1c(n(nn1)C=O)C
Rotational constants A, B, C (GHz): 3.29997, 1.29245, 0.93957
Dipole moment mu (Debye): 5.9014
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1202.6681
Zero-point vibrational energy (Hartree): 0.123214
Internal energy at 0 K (Hartree): -434.091329
Internal energy at 298.15 K (Hartree): -434.082501
Enthalpy at 298.15 K (Hartree): -434.081557
Free energy at 298.15 K (Hartree): -434.125381
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1593.493844564
Atomization energy at 298.15 K (kcal/mol): -1602.174176561
Atomization enthalpy at 298.15 K (kcal/mol): -1611.064096564
Atomization free energy at 298.15 K (kcal/mol): -1484.739004756