Molecule SMILES: OC12CC1C(OC2)C#C
Rotational constants A, B, C (GHz): 2.94149, 1.28817, 1.22349
Dipole moment mu (Debye): 1.6817
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1090.5762
Zero-point vibrational energy (Hartree): 0.134935
Internal energy at 0 K (Hartree): -421.771406
Internal energy at 298.15 K (Hartree): -421.7632
Enthalpy at 298.15 K (Hartree): -421.762256
Free energy at 298.15 K (Hartree): -421.803943
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1702.2185639401
Atomization energy at 298.15 K (kcal/mol): -1712.179014297
Atomization enthalpy at 298.15 K (kcal/mol): -1721.661930305
Atomization free energy at 298.15 K (kcal/mol): -1586.4958641961