Molecule SMILES: COC1(C)CCC1C#N
Rotational constants A, B, C (GHz): 2.18587, 1.45343, 1.12131
Dipole moment mu (Debye): 5.0942
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1188.717
Zero-point vibrational energy (Hartree): 0.169409
Internal energy at 0 K (Hartree): -403.148065
Internal energy at 298.15 K (Hartree): -403.138434
Enthalpy at 298.15 K (Hartree): -403.13749
Free energy at 298.15 K (Hartree): -403.18246
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -1925.961917962
Atomization energy at 298.15 K (kcal/mol): -1937.6938262261
Atomization enthalpy at 298.15 K (kcal/mol): -1948.955730249
Atomization free energy at 298.15 K (kcal/mol): -1791.2966040351