Molecule SMILES: CC1OC(C)C1(C)C#N
Rotational constants A, B, C (GHz): 1.86881, 1.54782, 1.1656
Dipole moment mu (Debye): 3.1537
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1189.4983
Zero-point vibrational energy (Hartree): 0.169025
Internal energy at 0 K (Hartree): -403.161071
Internal energy at 298.15 K (Hartree): -403.151254
Enthalpy at 298.15 K (Hartree): -403.15031
Free energy at 298.15 K (Hartree): -403.195424
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -1934.1233000161
Atomization energy at 298.15 K (kcal/mol): -1945.738491606
Atomization enthalpy at 298.15 K (kcal/mol): -1957.000395629
Atomization free energy at 298.15 K (kcal/mol): -1799.431630711