Molecule SMILES: OC1(CC2COC12)C#N
Rotational constants A, B, C (GHz): 3.37414, 1.30944, 1.20239
Dipole moment mu (Debye): 3.5135
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1053.4617
Zero-point vibrational energy (Hartree): 0.123843
Internal energy at 0 K (Hartree): -437.848827
Internal energy at 298.15 K (Hartree): -437.840773
Enthalpy at 298.15 K (Hartree): -437.839829
Free energy at 298.15 K (Hartree): -437.881855
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1602.1967668851
Atomization energy at 298.15 K (kcal/mol): -1611.363418357
Atomization enthalpy at 298.15 K (kcal/mol): -1620.25333836
Atomization free energy at 298.15 K (kcal/mol): -1493.159548027