Molecule SMILES: CC1C2C3C1OC23C#C
Rotational constants A, B, C (GHz): 4.76623, 1.16773, 1.07109
Dipole moment mu (Debye): 2.0457
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1149.2783
Zero-point vibrational energy (Hartree): 0.134412
Internal energy at 0 K (Hartree): -384.587843
Internal energy at 298.15 K (Hartree): -384.580044
Enthalpy at 298.15 K (Hartree): -384.5791
Free energy at 298.15 K (Hartree): -384.619792
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1723.7069821361
Atomization energy at 298.15 K (kcal/mol): -1733.9234561651
Atomization enthalpy at 298.15 K (kcal/mol): -1743.406372173
Atomization free energy at 298.15 K (kcal/mol): -1607.8713307721