Molecule SMILES: CC#CCOC1CC1O
Rotational constants A, B, C (GHz): 2.91376, 0.83639, 0.74516
Dipole moment mu (Debye): 2.8395
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1595.0259
Zero-point vibrational energy (Hartree): 0.155967
Internal energy at 0 K (Hartree): -422.962376
Internal energy at 298.15 K (Hartree): -422.951961
Enthalpy at 298.15 K (Hartree): -422.951016
Free energy at 298.15 K (Hartree): -423.000683
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -1821.7113377561
Atomization energy at 298.15 K (kcal/mol): -1832.06272622
Atomization enthalpy at 298.15 K (kcal/mol): -1842.731006729
Atomization free energy at 298.15 K (kcal/mol): -1696.23840317