Molecule SMILES: COC1C(C)CC1C#N
Rotational constants A, B, C (GHz): 1.80101, 1.64445, 1.17674
Dipole moment mu (Debye): 4.1778
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1177.9769
Zero-point vibrational energy (Hartree): 0.170002
Internal energy at 0 K (Hartree): -403.147586
Internal energy at 298.15 K (Hartree): -403.137948
Enthalpy at 298.15 K (Hartree): -403.137004
Free energy at 298.15 K (Hartree): -403.182287
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1925.6613411511
Atomization energy at 298.15 K (kcal/mol): -1937.388856852
Atomization enthalpy at 298.15 K (kcal/mol): -1948.650760875
Atomization free energy at 298.15 K (kcal/mol): -1791.1880449781