Molecule SMILES: OCC12CC(C1)C2C#C
Rotational constants A, B, C (GHz): 2.61938, 1.30435, 1.03783
Dipole moment mu (Debye): 1.1819
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1201.0301
Zero-point vibrational energy (Hartree): 0.158371
Internal energy at 0 K (Hartree): -385.800009
Internal energy at 298.15 K (Hartree): -385.791272
Enthalpy at 298.15 K (Hartree): -385.790328
Free energy at 298.15 K (Hartree): -385.833469
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -1856.500436716
Atomization energy at 298.15 K (kcal/mol): -1867.9054127911
Atomization enthalpy at 298.15 K (kcal/mol): -1878.574320809
Atomization free energy at 298.15 K (kcal/mol): -1728.241989679