Molecule SMILES: CC(C)(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.18615, 1.41074, 1.2491
Dipole moment mu (Debye): 1.5613
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1172.9771
Zero-point vibrational energy (Hartree): 0.179994
Internal energy at 0 K (Hartree): -387.043796
Internal energy at 298.15 K (Hartree): -387.033858
Enthalpy at 298.15 K (Hartree): -387.032914
Free energy at 298.15 K (Hartree): -387.078231
Heat capacity at 298.15 K (cal/mol K): 37.2
Atomization energy at 0 K (kcal/mol): -2009.1363533851
Atomization energy at 298.15 K (kcal/mol): -2021.5647966391
Atomization enthalpy at 298.15 K (kcal/mol): -2033.419696667
Atomization free energy at 298.15 K (kcal/mol): -1868.1187658511