Molecule SMILES: C1CC1C#CCO
Rotational constants A, B, C (GHz): 9.34082, 1.02159, 0.97911
Dipole moment mu (Debye): 1.2051
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1179.1573
Zero-point vibrational energy (Hartree): 0.124055
Internal energy at 0 K (Hartree): -308.465594
Internal energy at 298.15 K (Hartree): -308.457674
Enthalpy at 298.15 K (Hartree): -308.456729
Free energy at 298.15 K (Hartree): -308.498872
Heat capacity at 298.15 K (cal/mol K): 27.208
Atomization energy at 0 K (kcal/mol): -1454.690736291
Atomization energy at 298.15 K (kcal/mol): -1463.052921225
Atomization enthalpy at 298.15 K (kcal/mol): -1471.350472732
Atomization free energy at 298.15 K (kcal/mol): -1357.943281198