Molecule SMILES: CC1OC(C)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.82879, 1.22559, 0.94548
Dipole moment mu (Debye): 3.3786
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1259.4914
Zero-point vibrational energy (Hartree): 0.146824
Internal energy at 0 K (Hartree): -401.98259
Internal energy at 298.15 K (Hartree): -401.973601
Enthalpy at 298.15 K (Hartree): -401.972657
Free energy at 298.15 K (Hartree): -402.016601
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1822.4674861011
Atomization energy at 298.15 K (kcal/mol): -1832.825149655
Atomization enthalpy at 298.15 K (kcal/mol): -1842.901061668
Atomization free energy at 298.15 K (kcal/mol): -1700.93217049