Molecule SMILES: C#CCN=COC1CC1
Rotational constants A, B, C (GHz): 3.76317, 0.75804, 0.6585
Dipole moment mu (Debye): 2.6247
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1689.5526
Zero-point vibrational energy (Hartree): 0.144735
Internal energy at 0 K (Hartree): -401.885259
Internal energy at 298.15 K (Hartree): -401.875658
Enthalpy at 298.15 K (Hartree): -401.874714
Free energy at 298.15 K (Hartree): -401.921099
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -1761.391407622
Atomization energy at 298.15 K (kcal/mol): -1771.365035668
Atomization enthalpy at 298.15 K (kcal/mol): -1781.440947681
Atomization free energy at 298.15 K (kcal/mol): -1641.003805972