Molecule SMILES: CCC#CC1CC1CO
Rotational constants A, B, C (GHz): 3.43503, 0.64575, 0.57995
Dipole moment mu (Debye): 1.3284
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1981.0535
Zero-point vibrational energy (Hartree): 0.180724
Internal energy at 0 K (Hartree): -387.050242
Internal energy at 298.15 K (Hartree): -387.039552
Enthalpy at 298.15 K (Hartree): -387.038608
Free energy at 298.15 K (Hartree): -387.08817
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -2013.1812763991
Atomization energy at 298.15 K (kcal/mol): -2025.1378328851
Atomization enthalpy at 298.15 K (kcal/mol): -2036.992732913
Atomization free energy at 298.15 K (kcal/mol): -1874.3555778021