Molecule SMILES: OCC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.6745, 1.24347, 1.01386
Dipole moment mu (Debye): 1.6727
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1199.0012
Zero-point vibrational energy (Hartree): 0.133738
Internal energy at 0 K (Hartree): -421.738239
Internal energy at 298.15 K (Hartree): -421.729401
Enthalpy at 298.15 K (Hartree): -421.728457
Free energy at 298.15 K (Hartree): -421.772
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1681.4059729371
Atomization energy at 298.15 K (kcal/mol): -1690.9698376061
Atomization enthalpy at 298.15 K (kcal/mol): -1700.452753614
Atomization free energy at 298.15 K (kcal/mol): -1566.451344209