Molecule SMILES: C#CC1CC11OCC=C1
Rotational constants A, B, C (GHz): 3.33668, 1.26014, 1.07577
Dipole moment mu (Debye): 2.0779
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1149.2323
Zero-point vibrational energy (Hartree): 0.134583
Internal energy at 0 K (Hartree): -384.640777
Internal energy at 298.15 K (Hartree): -384.632612
Enthalpy at 298.15 K (Hartree): -384.631668
Free energy at 298.15 K (Hartree): -384.673657
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1756.9235435421
Atomization energy at 298.15 K (kcal/mol): -1766.9103492771
Atomization enthalpy at 298.15 K (kcal/mol): -1776.393265285
Atomization free energy at 298.15 K (kcal/mol): -1641.6721030571