Molecule SMILES: COC(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.47245, 1.27199, 0.93464
Dipole moment mu (Debye): 2.4537
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1277.6222
Zero-point vibrational energy (Hartree): 0.156561
Internal energy at 0 K (Hartree): -422.953674
Internal energy at 298.15 K (Hartree): -422.943944
Enthalpy at 298.15 K (Hartree): -422.943
Free energy at 298.15 K (Hartree): -422.988389
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -1816.250754438
Atomization energy at 298.15 K (kcal/mol): -1827.0319865671
Atomization enthalpy at 298.15 K (kcal/mol): -1837.700894585
Atomization free energy at 298.15 K (kcal/mol): -1688.5238075241