Molecule SMILES: CC(C#C)C1CC1CO
Rotational constants A, B, C (GHz): 2.40663, 1.02443, 0.79531
Dipole moment mu (Debye): 0.8823
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1489.7057
Zero-point vibrational energy (Hartree): 0.179866
Internal energy at 0 K (Hartree): -387.036925
Internal energy at 298.15 K (Hartree): -387.026457
Enthalpy at 298.15 K (Hartree): -387.025513
Free energy at 298.15 K (Hartree): -387.072818
Heat capacity at 298.15 K (cal/mol K): 38.291
Atomization energy at 0 K (kcal/mol): -2004.8247390461
Atomization energy at 298.15 K (kcal/mol): -2016.9206025301
Atomization enthalpy at 298.15 K (kcal/mol): -2028.775502558
Atomization free energy at 298.15 K (kcal/mol): -1864.7220596341