Molecule SMILES: CC(CC#C)CC1CO1
Rotational constants A, B, C (GHz): 5.30407, 0.67979, 0.63383
Dipole moment mu (Debye): 1.868
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1758.0742
Zero-point vibrational energy (Hartree): 0.179666
Internal energy at 0 K (Hartree): -387.039068
Internal energy at 298.15 K (Hartree): -387.028857
Enthalpy at 298.15 K (Hartree): -387.027913
Free energy at 298.15 K (Hartree): -387.074962
Heat capacity at 298.15 K (cal/mol K): 37.138
Atomization energy at 0 K (kcal/mol): -2006.1694908331
Atomization energy at 298.15 K (kcal/mol): -2018.4266241301
Atomization enthalpy at 298.15 K (kcal/mol): -2030.281524158
Atomization free energy at 298.15 K (kcal/mol): -1866.0674389301