Molecule SMILES: O=C1C=CCOC1C#C
Rotational constants A, B, C (GHz): 2.86014, 1.50969, 1.02064
Dipole moment mu (Debye): 3.3901
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1106.4913
Zero-point vibrational energy (Hartree): 0.111298
Internal energy at 0 K (Hartree): -420.601535
Internal energy at 298.15 K (Hartree): -420.593547
Enthalpy at 298.15 K (Hartree): -420.592603
Free energy at 298.15 K (Hartree): -420.634317
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1595.9656025151
Atomization energy at 298.15 K (kcal/mol): -1604.2857443461
Atomization enthalpy at 298.15 K (kcal/mol): -1612.582668344
Atomization free energy at 298.15 K (kcal/mol): -1493.7676042481