Molecule SMILES: COC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.19468, 1.62377, 1.13001
Dipole moment mu (Debye): 4.6597
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1094.1662
Zero-point vibrational energy (Hartree): 0.122834
Internal energy at 0 K (Hartree): -437.83185
Internal energy at 298.15 K (Hartree): -437.8234
Enthalpy at 298.15 K (Hartree): -437.822455
Free energy at 298.15 K (Hartree): -437.865367
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1591.543546592
Atomization energy at 298.15 K (kcal/mol): -1600.4617045001
Atomization enthalpy at 298.15 K (kcal/mol): -1609.350996994
Atomization free energy at 298.15 K (kcal/mol): -1482.8131796351