Molecule SMILES: CCC#CC(C)(C)O
Rotational constants A, B, C (GHz): 3.95685, 0.89165, 0.86328
Dipole moment mu (Debye): 1.6834
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1475.6086
Zero-point vibrational energy (Hartree): 0.173472
Internal energy at 0 K (Hartree): -348.989996
Internal energy at 298.15 K (Hartree): -348.979558
Enthalpy at 298.15 K (Hartree): -348.978614
Free energy at 298.15 K (Hartree): -349.026049
Heat capacity at 298.15 K (cal/mol K): 37.131
Atomization energy at 0 K (kcal/mol): -1879.2244201331
Atomization energy at 298.15 K (kcal/mol): -1890.4499286341
Atomization enthalpy at 298.15 K (kcal/mol): -1901.712460166
Atomization free energy at 298.15 K (kcal/mol): -1748.3492605661