Molecule SMILES: OC1CC1C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.52126, 1.38927, 1.182
Dipole moment mu (Debye): 4.6123
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1087.8632
Zero-point vibrational energy (Hartree): 0.12302
Internal energy at 0 K (Hartree): -437.846082
Internal energy at 298.15 K (Hartree): -437.837675
Enthalpy at 298.15 K (Hartree): -437.836731
Free energy at 298.15 K (Hartree): -437.879363
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1600.4742546801
Atomization energy at 298.15 K (kcal/mol): -1609.419395475
Atomization enthalpy at 298.15 K (kcal/mol): -1618.309315478
Atomization free energy at 298.15 K (kcal/mol): -1491.5957955991