Molecule SMILES: CC(C)(C#C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.11446, 1.56284, 1.21753
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1155.6577
Zero-point vibrational energy (Hartree): 0.178286
Internal energy at 0 K (Hartree): -387.042516
Internal energy at 298.15 K (Hartree): -387.03216
Enthalpy at 298.15 K (Hartree): -387.031216
Free energy at 298.15 K (Hartree): -387.077193
Heat capacity at 298.15 K (cal/mol K): 39.321
Atomization energy at 0 K (kcal/mol): -2008.333141865
Atomization energy at 298.15 K (kcal/mol): -2020.4992863571
Atomization enthalpy at 298.15 K (kcal/mol): -2032.354186385
Atomization free energy at 298.15 K (kcal/mol): -1867.4674115091