Molecule SMILES: CC1(CC#CC#C)CO1
Rotational constants A, B, C (GHz): 4.57428, 0.68472, 0.66696
Dipole moment mu (Debye): 2.2149
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1697.5647
Zero-point vibrational energy (Hartree): 0.132451
Internal energy at 0 K (Hartree): -384.619839
Internal energy at 298.15 K (Hartree): -384.61026
Enthalpy at 298.15 K (Hartree): -384.609316
Free energy at 298.15 K (Hartree): -384.654872
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1743.7847601001
Atomization energy at 298.15 K (kcal/mol): -1752.8842681091
Atomization enthalpy at 298.15 K (kcal/mol): -1762.367184117
Atomization free energy at 298.15 K (kcal/mol): -1629.8843464921