Molecule SMILES: Cc1c(nn(n1)C)C=O
Rotational constants A, B, C (GHz): 2.41814, 1.43592, 0.91122
Dipole moment mu (Debye): 3.5802
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1239.4422
Zero-point vibrational energy (Hartree): 0.123921
Internal energy at 0 K (Hartree): -434.091671
Internal energy at 298.15 K (Hartree): -434.082698
Enthalpy at 298.15 K (Hartree): -434.081754
Free energy at 298.15 K (Hartree): -434.126697
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1593.708452642
Atomization energy at 298.15 K (kcal/mol): -1602.297795834
Atomization enthalpy at 298.15 K (kcal/mol): -1611.187715837
Atomization free energy at 298.15 K (kcal/mol): -1485.5648066