Molecule SMILES: CC1OC1C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.36121, 1.45812, 1.14436
Dipole moment mu (Debye): 3.3553
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1116.3418
Zero-point vibrational energy (Hartree): 0.135429
Internal energy at 0 K (Hartree): -417.971782
Internal energy at 298.15 K (Hartree): -417.963093
Enthalpy at 298.15 K (Hartree): -417.962149
Free energy at 298.15 K (Hartree): -418.005353
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1667.0811974851
Atomization energy at 298.15 K (kcal/mol): -1676.7379334861
Atomization enthalpy at 298.15 K (kcal/mol): -1686.220849494
Atomization free energy at 298.15 K (kcal/mol): -1551.6471518811