Molecule SMILES: c1c([nH]nn1)CC=O
Rotational constants A, B, C (GHz): 6.0393, 1.25132, 1.11473
Dipole moment mu (Debye): 3.1823
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 997.7768
Zero-point vibrational energy (Hartree): 0.096247
Internal energy at 0 K (Hartree): -394.785184
Internal energy at 298.15 K (Hartree): -394.778097
Enthalpy at 298.15 K (Hartree): -394.777152
Free energy at 298.15 K (Hartree): -394.818594
Heat capacity at 298.15 K (cal/mol K): 24.112
Atomization energy at 0 K (kcal/mol): -1305.5757726211
Atomization energy at 298.15 K (kcal/mol): -1312.682312046
Atomization enthalpy at 298.15 K (kcal/mol): -1319.793244034
Atomization free energy at 298.15 K (kcal/mol): -1218.916152212