Molecule SMILES: COC1C(C)C1CC#N
Rotational constants A, B, C (GHz): 2.42706, 1.07006, 0.85964
Dipole moment mu (Debye): 5.0949
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1409.5822
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -403.139659
Internal energy at 298.15 K (Hartree): -403.129515
Enthalpy at 298.15 K (Hartree): -403.128571
Free energy at 298.15 K (Hartree): -403.175682
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -1920.6870773081
Atomization energy at 298.15 K (kcal/mol): -1932.0970734551
Atomization enthalpy at 298.15 K (kcal/mol): -1943.358977478
Atomization free energy at 298.15 K (kcal/mol): -1787.043348033