Molecule SMILES: c1c(nn[nH]1)OC=O
Rotational constants A, B, C (GHz): 8.21382, 1.23761, 1.08941
Dipole moment mu (Debye): 5.3774
Isotropic polarizability alpha (Bohr^3): 54.4
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 972.075
Zero-point vibrational energy (Hartree): 0.073102
Internal energy at 0 K (Hartree): -430.727172
Internal energy at 298.15 K (Hartree): -430.720695
Enthalpy at 298.15 K (Hartree): -430.719751
Free energy at 298.15 K (Hartree): -430.758605
Heat capacity at 298.15 K (cal/mol K): 22.35
Atomization energy at 0 K (kcal/mol): -1132.8394876641
Atomization energy at 298.15 K (kcal/mol): -1138.551074582
Atomization enthalpy at 298.15 K (kcal/mol): -1144.476642069
Atomization free energy at 298.15 K (kcal/mol): -1058.054220062