Molecule SMILES: CCC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 2.78453, 1.16143, 0.93483
Dipole moment mu (Debye): 1.4438
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1308.3292
Zero-point vibrational energy (Hartree): 0.157378
Internal energy at 0 K (Hartree): -385.787149
Internal energy at 298.15 K (Hartree): -385.778416
Enthalpy at 298.15 K (Hartree): -385.777472
Free energy at 298.15 K (Hartree): -385.820707
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1848.430670976
Atomization energy at 298.15 K (kcal/mol): -1859.838157087
Atomization enthalpy at 298.15 K (kcal/mol): -1870.507065105
Atomization free energy at 298.15 K (kcal/mol): -1720.2337198211