Molecule SMILES: CC(C)(C#C)C(C)(C)O
Rotational constants A, B, C (GHz): 1.98563, 1.4251, 1.28148
Dipole moment mu (Debye): 1.2475
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1197.856
Zero-point vibrational energy (Hartree): 0.200506
Internal energy at 0 K (Hartree): -388.267724
Internal energy at 298.15 K (Hartree): -388.256254
Enthalpy at 298.15 K (Hartree): -388.25531
Free energy at 298.15 K (Hartree): -388.302868
Heat capacity at 298.15 K (cal/mol K): 43.847
Atomization energy at 0 K (kcal/mol): -2149.310568823
Atomization energy at 298.15 K (kcal/mol): -2162.554773777
Atomization enthalpy at 298.15 K (kcal/mol): -2175.595665815
Atomization free energy at 298.15 K (kcal/mol): -1995.366923398