Molecule SMILES: CCc1ncnn1C=O
Rotational constants A, B, C (GHz): 2.18672, 1.62745, 1.0019
Dipole moment mu (Debye): 3.719
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1159.5138
Zero-point vibrational energy (Hartree): 0.125365
Internal energy at 0 K (Hartree): -434.11214
Internal energy at 298.15 K (Hartree): -434.103941
Enthalpy at 298.15 K (Hartree): -434.102997
Free energy at 298.15 K (Hartree): -434.14554
Heat capacity at 298.15 K (cal/mol K): 29.085
Atomization energy at 0 K (kcal/mol): -1606.552934363
Atomization energy at 298.15 K (kcal/mol): -1615.627969521
Atomization enthalpy at 298.15 K (kcal/mol): -1624.517889524
Atomization free energy at 298.15 K (kcal/mol): -1497.388958687