Molecule SMILES: OC12CC1(OCC2)C#C
Rotational constants A, B, C (GHz): 2.41947, 1.6631, 1.27636
Dipole moment mu (Debye): 1.5248
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1033.2394
Zero-point vibrational energy (Hartree): 0.13398
Internal energy at 0 K (Hartree): -421.771466
Internal energy at 298.15 K (Hartree): -421.76289
Enthalpy at 298.15 K (Hartree): -421.761946
Free energy at 298.15 K (Hartree): -421.804499
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1702.25621448
Atomization energy at 298.15 K (kcal/mol): -1711.9844865071
Atomization enthalpy at 298.15 K (kcal/mol): -1721.4674025151
Atomization free energy at 298.15 K (kcal/mol): -1586.8447592