Molecule SMILES: OCC1(OC2CC12)C#N
Rotational constants A, B, C (GHz): 2.39798, 1.59591, 1.18791
Dipole moment mu (Debye): 5.0723
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1055.5461
Zero-point vibrational energy (Hartree): 0.123461
Internal energy at 0 K (Hartree): -437.838598
Internal energy at 298.15 K (Hartree): -437.830415
Enthalpy at 298.15 K (Hartree): -437.82947
Free energy at 298.15 K (Hartree): -437.871454
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1595.7779773241
Atomization energy at 298.15 K (kcal/mol): -1604.863680135
Atomization enthalpy at 298.15 K (kcal/mol): -1613.752972629
Atomization free energy at 298.15 K (kcal/mol): -1486.632826918