Molecule SMILES: COC1(CC1CO)C#N
Rotational constants A, B, C (GHz): 2.18772, 1.24999, 1.08779
Dipole moment mu (Debye): 3.9097
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1220.0858
Zero-point vibrational energy (Hartree): 0.1459
Internal energy at 0 K (Hartree): -439.06493
Internal energy at 298.15 K (Hartree): -439.055271
Enthalpy at 298.15 K (Hartree): -439.054327
Free energy at 298.15 K (Hartree): -439.099775
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -1737.4607243981
Atomization energy at 298.15 K (kcal/mol): -1747.397329413
Atomization enthalpy at 298.15 K (kcal/mol): -1757.473241426
Atomization free energy at 298.15 K (kcal/mol): -1616.1927276211