Molecule SMILES: c1c(c(=O)[nH]nn1)CO
Rotational constants A, B, C (GHz): 2.71537, 1.49412, 0.96956
Dipole moment mu (Debye): 2.2175
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1115.6056
Zero-point vibrational energy (Hartree): 0.101805
Internal energy at 0 K (Hartree): -470.003387
Internal energy at 298.15 K (Hartree): -469.995578
Enthalpy at 298.15 K (Hartree): -469.994634
Free energy at 298.15 K (Hartree): -470.036178
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1401.976215237
Atomization energy at 298.15 K (kcal/mol): -1409.518245908
Atomization enthalpy at 298.15 K (kcal/mol): -1417.222173901
Atomization free energy at 298.15 K (kcal/mol): -1305.54502468