Molecule SMILES: CC1OC(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.30477, 1.35662, 1.15134
Dipole moment mu (Debye): 3.9041
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1152.224
Zero-point vibrational energy (Hartree): 0.144994
Internal energy at 0 K (Hartree): -439.084001
Internal energy at 298.15 K (Hartree): -439.074485
Enthalpy at 298.15 K (Hartree): -439.073541
Free energy at 298.15 K (Hartree): -439.118204
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1749.427948537
Atomization energy at 298.15 K (kcal/mol): -1759.454287339
Atomization enthalpy at 298.15 K (kcal/mol): -1769.530199352
Atomization free energy at 298.15 K (kcal/mol): -1627.7570909821