Molecule SMILES: CC1C2OCC12C#N
Rotational constants A, B, C (GHz): 3.51027, 1.74675, 1.41758
Dipole moment mu (Debye): 3.1427
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 893.8424
Zero-point vibrational energy (Hartree): 0.118915
Internal energy at 0 K (Hartree): -362.634196
Internal energy at 298.15 K (Hartree): -362.626891
Enthalpy at 298.15 K (Hartree): -362.625947
Free energy at 298.15 K (Hartree): -362.665688
Heat capacity at 298.15 K (cal/mol K): 26.977
Atomization energy at 0 K (kcal/mol): -1508.037786417
Atomization energy at 298.15 K (kcal/mol): -1516.785889386
Atomization enthalpy at 298.15 K (kcal/mol): -1525.083440893
Atomization free energy at 298.15 K (kcal/mol): -1407.419855812