Molecule SMILES: Cn1c(=O)oc(n1)C#N
Rotational constants A, B, C (GHz): 4.05961, 1.17975, 0.91944
Dipole moment mu (Debye): 3.8277
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1157.3534
Zero-point vibrational energy (Hartree): 0.077835
Internal energy at 0 K (Hartree): -468.846315
Internal energy at 298.15 K (Hartree): -468.838558
Enthalpy at 298.15 K (Hartree): -468.837614
Free energy at 298.15 K (Hartree): -468.87919
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1303.754741503
Atomization energy at 298.15 K (kcal/mol): -1309.552297154
Atomization enthalpy at 298.15 K (kcal/mol): -1316.070233137
Atomization free energy at 298.15 K (kcal/mol): -1220.747223474