Molecule SMILES: O=C1CCC(OC1)C#C
Rotational constants A, B, C (GHz): 4.38791, 1.01555, 0.86686
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1288.7043
Zero-point vibrational energy (Hartree): 0.1349
Internal energy at 0 K (Hartree): -421.808548
Internal energy at 298.15 K (Hartree): -421.800157
Enthalpy at 298.15 K (Hartree): -421.799213
Free energy at 298.15 K (Hartree): -421.841782
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1725.525503218
Atomization energy at 298.15 K (kcal/mol): -1735.36986441
Atomization enthalpy at 298.15 K (kcal/mol): -1744.852780418
Atomization free energy at 298.15 K (kcal/mol): -1610.240177247