Molecule SMILES: CC(C#C)C1CCC1O
Rotational constants A, B, C (GHz): 2.45652, 1.23415, 0.95049
Dipole moment mu (Debye): 1.7126
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1314.0286
Zero-point vibrational energy (Hartree): 0.180447
Internal energy at 0 K (Hartree): -387.045073
Internal energy at 298.15 K (Hartree): -387.035107
Enthalpy at 298.15 K (Hartree): -387.034163
Free energy at 298.15 K (Hartree): -387.079849
Heat capacity at 298.15 K (cal/mol K): 37.393
Atomization energy at 0 K (kcal/mol): -2009.9376823781
Atomization energy at 298.15 K (kcal/mol): -2022.3485553801
Atomization enthalpy at 298.15 K (kcal/mol): -2034.203455408
Atomization free energy at 298.15 K (kcal/mol): -1869.1340754131