Molecule SMILES: CC(C)C#CC(C)(C)O
Rotational constants A, B, C (GHz): 2.96097, 0.71607, 0.67363
Dipole moment mu (Debye): 1.3188
Isotropic polarizability alpha (Bohr^3): 92.11
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1856.5896
Zero-point vibrational energy (Hartree): 0.20138
Internal energy at 0 K (Hartree): -388.27646
Internal energy at 298.15 K (Hartree): -388.264672
Enthalpy at 298.15 K (Hartree): -388.263728
Free energy at 298.15 K (Hartree): -388.314756
Heat capacity at 298.15 K (cal/mol K): 42.614
Atomization energy at 0 K (kcal/mol): -2154.7924874471
Atomization energy at 298.15 K (kcal/mol): -2167.8371445391
Atomization enthalpy at 298.15 K (kcal/mol): -2180.878036577
Atomization free energy at 298.15 K (kcal/mol): -2002.8267503901