Molecule SMILES: COC(C)(C#C)C(C)O
Rotational constants A, B, C (GHz): 1.98092, 1.47062, 1.07578
Dipole moment mu (Debye): 0.5537
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1242.4608
Zero-point vibrational energy (Hartree): 0.177124
Internal energy at 0 K (Hartree): -424.17903
Internal energy at 298.15 K (Hartree): -424.167675
Enthalpy at 298.15 K (Hartree): -424.166731
Free energy at 298.15 K (Hartree): -424.214791
Heat capacity at 298.15 K (cal/mol K): 41.321
Atomization energy at 0 K (kcal/mol): -1957.3210527281
Atomization energy at 298.15 K (kcal/mol): -1968.85968822
Atomization enthalpy at 298.15 K (kcal/mol): -1980.714588248
Atomization free energy at 298.15 K (kcal/mol): -1816.8795184561