Molecule SMILES: Cn1c(ncn1)OC=O
Rotational constants A, B, C (GHz): 3.58424, 1.17547, 0.89018
Dipole moment mu (Debye): 1.9023
Isotropic polarizability alpha (Bohr^3): 65.86
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1209.4843
Zero-point vibrational energy (Hartree): 0.101394
Internal energy at 0 K (Hartree): -470.047217
Internal energy at 298.15 K (Hartree): -470.038896
Enthalpy at 298.15 K (Hartree): -470.037952
Free energy at 298.15 K (Hartree): -470.082291
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1429.479934707
Atomization energy at 298.15 K (kcal/mol): -1436.70068077
Atomization enthalpy at 298.15 K (kcal/mol): -1444.404608763
Atomization free energy at 298.15 K (kcal/mol): -1334.481347197