Molecule SMILES: CC1CC(CO1)C#C
Rotational constants A, B, C (GHz): 5.26947, 1.24131, 1.07488
Dipole moment mu (Debye): 0.8997
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1112.7093
Zero-point vibrational energy (Hartree): 0.153535
Internal energy at 0 K (Hartree): -347.78253
Internal energy at 298.15 K (Hartree): -347.774333
Enthalpy at 298.15 K (Hartree): -347.773389
Free energy at 298.15 K (Hartree): -347.815898
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1749.3802578531
Atomization energy at 298.15 K (kcal/mol): -1760.2349085351
Atomization enthalpy at 298.15 K (kcal/mol): -1770.311448057
Atomization free energy at 298.15 K (kcal/mol): -1630.1911983931