Molecule SMILES: OCC1OC2CC12C#N
Rotational constants A, B, C (GHz): 2.93843, 1.17872, 0.97374
Dipole moment mu (Debye): 3.3607
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1200.4573
Zero-point vibrational energy (Hartree): 0.124024
Internal energy at 0 K (Hartree): -437.846784
Internal energy at 298.15 K (Hartree): -437.838567
Enthalpy at 298.15 K (Hartree): -437.837623
Free energy at 298.15 K (Hartree): -437.879937
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1600.9147659981
Atomization energy at 298.15 K (kcal/mol): -1609.979133503
Atomization enthalpy at 298.15 K (kcal/mol): -1618.869053506
Atomization free energy at 298.15 K (kcal/mol): -1491.955985765