Molecule SMILES: OC1CC2(OCC12)C#N
Rotational constants A, B, C (GHz): 3.43126, 1.31331, 1.12553
Dipole moment mu (Debye): 3.1904
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1071.036
Zero-point vibrational energy (Hartree): 0.124241
Internal energy at 0 K (Hartree): -437.853668
Internal energy at 298.15 K (Hartree): -437.845702
Enthalpy at 298.15 K (Hartree): -437.844758
Free energy at 298.15 K (Hartree): -437.887066
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1605.2345379541
Atomization energy at 298.15 K (kcal/mol): -1614.4564102181
Atomization enthalpy at 298.15 K (kcal/mol): -1623.346330221
Atomization free energy at 298.15 K (kcal/mol): -1496.429497426