Molecule SMILES: CC(=O)c1c[nH]nn1
Rotational constants A, B, C (GHz): 5.02554, 1.60471, 1.22544
Dipole moment mu (Debye): 2.9784
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 912.8552
Zero-point vibrational energy (Hartree): 0.096279
Internal energy at 0 K (Hartree): -394.80421
Internal energy at 298.15 K (Hartree): -394.797166
Enthalpy at 298.15 K (Hartree): -394.796222
Free energy at 298.15 K (Hartree): -394.836053
Heat capacity at 298.15 K (cal/mol K): 24.77
Atomization energy at 0 K (kcal/mol): -1317.5147588551
Atomization energy at 298.15 K (kcal/mol): -1324.648281167
Atomization enthalpy at 298.15 K (kcal/mol): -1331.759840664
Atomization free energy at 298.15 K (kcal/mol): -1229.871831843