Molecule SMILES: CC1(OC1C1CO1)C#N
Rotational constants A, B, C (GHz): 4.22226, 1.0316, 0.93713
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1236.3065
Zero-point vibrational energy (Hartree): 0.122262
Internal energy at 0 K (Hartree): -437.850048
Internal energy at 298.15 K (Hartree): -437.841362
Enthalpy at 298.15 K (Hartree): -437.840418
Free energy at 298.15 K (Hartree): -437.88367
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1602.9629553741
Atomization energy at 298.15 K (kcal/mol): -1611.733021158
Atomization enthalpy at 298.15 K (kcal/mol): -1620.622941161
Atomization free energy at 298.15 K (kcal/mol): -1494.298476862