Molecule SMILES: CC1C2OC2C=C1C#C
Rotational constants A, B, C (GHz): 3.16414, 1.38514, 1.06512
Dipole moment mu (Debye): 1.6511
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1120.8415
Zero-point vibrational energy (Hartree): 0.135043
Internal energy at 0 K (Hartree): -384.65167
Internal energy at 298.15 K (Hartree): -384.643555
Enthalpy at 298.15 K (Hartree): -384.642611
Free energy at 298.15 K (Hartree): -384.68411
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1763.7589990791
Atomization energy at 298.15 K (kcal/mol): -1773.777180264
Atomization enthalpy at 298.15 K (kcal/mol): -1783.260096272
Atomization free energy at 298.15 K (kcal/mol): -1648.231454634