Molecule SMILES: CC#CC#CC(C)(C)O
Rotational constants A, B, C (GHz): 4.62648, 0.54305, 0.54087
Dipole moment mu (Debye): 1.3431
Isotropic polarizability alpha (Bohr^3): 100.69
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 2153.3342
Zero-point vibrational energy (Hartree): 0.154852
Internal energy at 0 K (Hartree): -385.853296
Internal energy at 298.15 K (Hartree): -385.842069
Enthalpy at 298.15 K (Hartree): -385.841125
Free energy at 298.15 K (Hartree): -385.891225
Heat capacity at 298.15 K (cal/mol K): 39.198
Atomization energy at 0 K (kcal/mol): -1889.9385087991
Atomization energy at 298.15 K (kcal/mol): -1899.7809874641
Atomization enthalpy at 298.15 K (kcal/mol): -1910.449895482
Atomization free energy at 298.15 K (kcal/mol): -1764.4843994831