Molecule SMILES: OC1C(C#C)C11COC1
Rotational constants A, B, C (GHz): 2.72777, 1.25879, 1.10541
Dipole moment mu (Debye): 2.2384
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1149.1522
Zero-point vibrational energy (Hartree): 0.133454
Internal energy at 0 K (Hartree): -421.742264
Internal energy at 298.15 K (Hartree): -421.733235
Enthalpy at 298.15 K (Hartree): -421.732291
Free energy at 298.15 K (Hartree): -421.776299
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -1683.931696662
Atomization energy at 298.15 K (kcal/mol): -1693.3757071121
Atomization enthalpy at 298.15 K (kcal/mol): -1702.85862312
Atomization free energy at 298.15 K (kcal/mol): -1569.1490054001