Molecule SMILES: OCC1OCC=C1C#N
Rotational constants A, B, C (GHz): 2.24362, 1.4128, 0.91288
Dipole moment mu (Debye): 4.2974
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1219.4914
Zero-point vibrational energy (Hartree): 0.124549
Internal energy at 0 K (Hartree): -437.897176
Internal energy at 298.15 K (Hartree): -437.888725
Enthalpy at 298.15 K (Hartree): -437.887781
Free energy at 298.15 K (Hartree): -437.930988
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1632.5361995261
Atomization energy at 298.15 K (kcal/mol): -1641.453729925
Atomization enthalpy at 298.15 K (kcal/mol): -1650.343649928
Atomization free energy at 298.15 K (kcal/mol): -1523.990947724