Molecule SMILES: COC1(CC1)CC#N
Rotational constants A, B, C (GHz): 2.88108, 1.65464, 1.26605
Dipole moment mu (Debye): 4.6498
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1002.6886
Zero-point vibrational energy (Hartree): 0.140672
Internal energy at 0 K (Hartree): -363.85145
Internal energy at 298.15 K (Hartree): -363.842883
Enthalpy at 298.15 K (Hartree): -363.841939
Free energy at 298.15 K (Hartree): -363.884917
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1644.0240067891
Atomization energy at 298.15 K (kcal/mol): -1653.757298888
Atomization enthalpy at 298.15 K (kcal/mol): -1663.240842405
Atomization free energy at 298.15 K (kcal/mol): -1531.274444687