Molecule SMILES: OCC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 2.30059, 1.53168, 1.21655
Dipole moment mu (Debye): 5.4599
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1069.3003
Zero-point vibrational energy (Hartree): 0.123831
Internal energy at 0 K (Hartree): -437.888129
Internal energy at 298.15 K (Hartree): -437.879681
Enthalpy at 298.15 K (Hartree): -437.878737
Free energy at 298.15 K (Hartree): -437.921517
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1626.8591256031
Atomization energy at 298.15 K (kcal/mol): -1635.778538529
Atomization enthalpy at 298.15 K (kcal/mol): -1644.668458532
Atomization free energy at 298.15 K (kcal/mol): -1518.047809985