Molecule SMILES: C#CC1CCCO1
Rotational constants A, B, C (GHz): 5.5842, 2.00849, 1.74844
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 747.6915
Zero-point vibrational energy (Hartree): 0.125538
Internal energy at 0 K (Hartree): -308.486687
Internal energy at 298.15 K (Hartree): -308.479867
Enthalpy at 298.15 K (Hartree): -308.478923
Free energy at 298.15 K (Hartree): -308.518704
Heat capacity at 298.15 K (cal/mol K): 24.83
Atomization energy at 0 K (kcal/mol): -1467.9267836281
Atomization energy at 298.15 K (kcal/mol): -1476.9792284621
Atomization enthalpy at 298.15 K (kcal/mol): -1485.277407478
Atomization free energy at 298.15 K (kcal/mol): -1370.3880396861