Molecule SMILES: OC1CC2(CC1O2)C#N
Rotational constants A, B, C (GHz): 3.697, 1.25502, 1.15355
Dipole moment mu (Debye): 3.4339
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1066.0287
Zero-point vibrational energy (Hartree): 0.125425
Internal energy at 0 K (Hartree): -437.871375
Internal energy at 298.15 K (Hartree): -437.86404
Enthalpy at 298.15 K (Hartree): -437.863096
Free energy at 298.15 K (Hartree): -437.903113
Heat capacity at 298.15 K (cal/mol K): 28.911
Atomization energy at 0 K (kcal/mol): -1616.3458398171
Atomization energy at 298.15 K (kcal/mol): -1625.9636702601
Atomization enthalpy at 298.15 K (kcal/mol): -1634.853590263
Atomization free energy at 298.15 K (kcal/mol): -1506.499134349