Molecule SMILES: COC(C#C)C(C)(C)O
Rotational constants A, B, C (GHz): 1.99159, 1.41985, 1.02995
Dipole moment mu (Debye): 0.5416
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1275.1789
Zero-point vibrational energy (Hartree): 0.176914
Internal energy at 0 K (Hartree): -424.182854
Internal energy at 298.15 K (Hartree): -424.171499
Enthalpy at 298.15 K (Hartree): -424.170555
Free energy at 298.15 K (Hartree): -424.218738
Heat capacity at 298.15 K (cal/mol K): 41.227
Atomization energy at 0 K (kcal/mol): -1959.7206471441
Atomization energy at 298.15 K (kcal/mol): -1971.259282636
Atomization enthalpy at 298.15 K (kcal/mol): -1983.114182664
Atomization free energy at 298.15 K (kcal/mol): -1819.356296479