Molecule SMILES: COC1CC(C)C1C#N
Rotational constants A, B, C (GHz): 2.40121, 1.35365, 0.98488
Dipole moment mu (Debye): 4.2116
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1264.1637
Zero-point vibrational energy (Hartree): 0.169867
Internal energy at 0 K (Hartree): -403.149515
Internal energy at 298.15 K (Hartree): -403.139855
Enthalpy at 298.15 K (Hartree): -403.138911
Free energy at 298.15 K (Hartree): -403.184273
Heat capacity at 298.15 K (cal/mol K): 34.859
Atomization energy at 0 K (kcal/mol): -1926.8718060121
Atomization energy at 298.15 K (kcal/mol): -1938.5855165151
Atomization enthalpy at 298.15 K (kcal/mol): -1949.847420538
Atomization free energy at 298.15 K (kcal/mol): -1792.434277852