Molecule SMILES: O=CC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 2.0925, 1.60215, 1.17468
Dipole moment mu (Debye): 2.9968
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1078.134
Zero-point vibrational energy (Hartree): 0.124183
Internal energy at 0 K (Hartree): -437.904058
Internal energy at 298.15 K (Hartree): -437.895634
Enthalpy at 298.15 K (Hartree): -437.89469
Free energy at 298.15 K (Hartree): -437.93818
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1636.8547164641
Atomization energy at 298.15 K (kcal/mol): -1645.789189606
Atomization enthalpy at 298.15 K (kcal/mol): -1654.6791096091
Atomization free energy at 298.15 K (kcal/mol): -1528.5039924521