Molecule SMILES: CC1=C(COC1)C#C
Rotational constants A, B, C (GHz): 3.23575, 1.79918, 1.1818
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 990.1591
Zero-point vibrational energy (Hartree): 0.129014
Internal energy at 0 K (Hartree): -346.585453
Internal energy at 298.15 K (Hartree): -346.577227
Enthalpy at 298.15 K (Hartree): -346.576283
Free energy at 298.15 K (Hartree): -346.61825
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1626.055286574
Atomization energy at 298.15 K (kcal/mol): -1635.114634007
Atomization enthalpy at 298.15 K (kcal/mol): -1644.005181519
Atomization free energy at 298.15 K (kcal/mol): -1519.878881247