Molecule SMILES: CC1=CCOC1CC#C
Rotational constants A, B, C (GHz): 2.8811, 1.14541, 0.86492
Dipole moment mu (Debye): 2.3232
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1346.7822
Zero-point vibrational energy (Hartree): 0.157246
Internal energy at 0 K (Hartree): -385.865609
Internal energy at 298.15 K (Hartree): -385.856236
Enthalpy at 298.15 K (Hartree): -385.855292
Free energy at 298.15 K (Hartree): -385.900254
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1897.6650271161
Atomization energy at 298.15 K (kcal/mol): -1908.6709074671
Atomization enthalpy at 298.15 K (kcal/mol): -1919.339815485
Atomization free energy at 298.15 K (kcal/mol): -1770.1501782441