Molecule SMILES: OC1C2C=CC1C2C#C
Rotational constants A, B, C (GHz): 3.15714, 1.38608, 1.18349
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1067.0517
Zero-point vibrational energy (Hartree): 0.136126
Internal energy at 0 K (Hartree): -384.619292
Internal energy at 298.15 K (Hartree): -384.611791
Enthalpy at 298.15 K (Hartree): -384.610846
Free energy at 298.15 K (Hartree): -384.650866
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1743.441512677
Atomization energy at 298.15 K (kcal/mol): -1753.8449843881
Atomization enthalpy at 298.15 K (kcal/mol): -1763.327272887
Atomization free energy at 298.15 K (kcal/mol): -1627.370545438