Molecule SMILES: CC1OCOC1CC#C
Rotational constants A, B, C (GHz): 2.90746, 1.16251, 0.90667
Dipole moment mu (Debye): 1.6207
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1301.3504
Zero-point vibrational energy (Hartree): 0.157919
Internal energy at 0 K (Hartree): -422.994168
Internal energy at 298.15 K (Hartree): -422.984946
Enthalpy at 298.15 K (Hartree): -422.984002
Free energy at 298.15 K (Hartree): -423.028675
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1841.6611038841
Atomization energy at 298.15 K (kcal/mol): -1852.761110585
Atomization enthalpy at 298.15 K (kcal/mol): -1863.430018603
Atomization free energy at 298.15 K (kcal/mol): -1713.8036350981