Molecule SMILES: c1c(=O)occ(n1)C#N
Rotational constants A, B, C (GHz): 5.80421, 1.06653, 0.90097
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.1125
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1145.7152
Zero-point vibrational energy (Hartree): 0.066654
Internal energy at 0 K (Hartree): -451.59267
Internal energy at 298.15 K (Hartree): -451.585796
Enthalpy at 298.15 K (Hartree): -451.584852
Free energy at 298.15 K (Hartree): -451.624432
Heat capacity at 298.15 K (cal/mol K): 24.851
Atomization energy at 0 K (kcal/mol): -1293.537012456
Atomization energy at 298.15 K (kcal/mol): -1299.0007333191
Atomization enthalpy at 298.15 K (kcal/mol): -1304.925673297
Atomization free energy at 298.15 K (kcal/mol): -1216.824664715