Molecule SMILES: C#CC1C2CC1O2
Rotational constants A, B, C (GHz): 7.42493, 2.01397, 1.90689
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 676.2356
Zero-point vibrational energy (Hartree): 0.101126
Internal energy at 0 K (Hartree): -307.206439
Internal energy at 298.15 K (Hartree): -307.200583
Enthalpy at 298.15 K (Hartree): -307.199638
Free energy at 298.15 K (Hartree): -307.235889
Heat capacity at 298.15 K (cal/mol K): 22.694
Atomization energy at 0 K (kcal/mol): -1292.41126131
Atomization energy at 298.15 K (kcal/mol): -1300.291519332
Atomization enthalpy at 298.15 K (kcal/mol): -1307.403078829
Atomization free energy at 298.15 K (kcal/mol): -1206.632663537