Molecule SMILES: OC(C#C)C1CC=CC1
Rotational constants A, B, C (GHz): 2.95196, 1.20579, 0.93597
Dipole moment mu (Debye): 1.3968
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1260.1307
Zero-point vibrational energy (Hartree): 0.158584
Internal energy at 0 K (Hartree): -385.861764
Internal energy at 298.15 K (Hartree): -385.852814
Enthalpy at 298.15 K (Hartree): -385.85187
Free energy at 298.15 K (Hartree): -385.895631
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -1895.252255011
Atomization energy at 298.15 K (kcal/mol): -1906.5235716691
Atomization enthalpy at 298.15 K (kcal/mol): -1917.192479687
Atomization free energy at 298.15 K (kcal/mol): -1767.2492041371