Molecule SMILES: C#CC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.35312, 1.79032, 1.35038
Dipole moment mu (Debye): 1.6254
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 931.8485
Zero-point vibrational energy (Hartree): 0.128728
Internal energy at 0 K (Hartree): -346.529839
Internal energy at 298.15 K (Hartree): -346.522062
Enthalpy at 298.15 K (Hartree): -346.521118
Free energy at 298.15 K (Hartree): -346.561918
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1591.157001048
Atomization energy at 298.15 K (kcal/mol): -1600.4981000221
Atomization enthalpy at 298.15 K (kcal/mol): -1609.388647534
Atomization free energy at 298.15 K (kcal/mol): -1484.530044259