Molecule SMILES: COC(C)C(CO)C#C
Rotational constants A, B, C (GHz): 2.16064, 1.12599, 0.78974
Dipole moment mu (Debye): 2.122
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1482.5174
Zero-point vibrational energy (Hartree): 0.178164
Internal energy at 0 K (Hartree): -424.175527
Internal energy at 298.15 K (Hartree): -424.164166
Enthalpy at 298.15 K (Hartree): -424.163222
Free energy at 298.15 K (Hartree): -424.212496
Heat capacity at 298.15 K (cal/mol K): 39.998
Atomization energy at 0 K (kcal/mol): -1955.1228887011
Atomization energy at 298.15 K (kcal/mol): -1966.6577591391
Atomization enthalpy at 298.15 K (kcal/mol): -1978.512659167
Atomization free energy at 298.15 K (kcal/mol): -1815.4393853011