Molecule SMILES: CC1COC(O1)C#N
Rotational constants A, B, C (GHz): 4.03696, 1.54903, 1.35709
Dipole moment mu (Debye): 3.9758
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 930.8152
Zero-point vibrational energy (Hartree): 0.118936
Internal energy at 0 K (Hartree): -399.80895
Internal energy at 298.15 K (Hartree): -399.801299
Enthalpy at 298.15 K (Hartree): -399.800355
Free energy at 298.15 K (Hartree): -399.841622
Heat capacity at 298.15 K (cal/mol K): 26.932
Atomization energy at 0 K (kcal/mol): -1481.02164144
Atomization energy at 298.15 K (kcal/mol): -1489.551998786
Atomization enthalpy at 298.15 K (kcal/mol): -1497.8495502931
Atomization free energy at 298.15 K (kcal/mol): -1380.888147783