Molecule SMILES: CC#CC(C)(C)O
Rotational constants A, B, C (GHz): 4.63514, 1.37628, 1.36228
Dipole moment mu (Debye): 1.3077
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1005.3115
Zero-point vibrational energy (Hartree): 0.144474
Internal energy at 0 K (Hartree): -309.69928
Internal energy at 298.15 K (Hartree): -309.689948
Enthalpy at 298.15 K (Hartree): -309.689004
Free energy at 298.15 K (Hartree): -309.734317
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1600.988184551
Atomization energy at 298.15 K (kcal/mol): -1610.2414322651
Atomization enthalpy at 298.15 K (kcal/mol): -1619.725603291
Atomization free energy at 298.15 K (kcal/mol): -1491.973556017