Molecule SMILES: CC1OC2CC2(O1)C#C
Rotational constants A, B, C (GHz): 3.41886, 1.27751, 1.07954
Dipole moment mu (Debye): 0.6534
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1145.3739
Zero-point vibrational energy (Hartree): 0.133748
Internal energy at 0 K (Hartree): -421.774503
Internal energy at 298.15 K (Hartree): -421.76618
Enthalpy at 298.15 K (Hartree): -421.765236
Free energy at 298.15 K (Hartree): -421.80724
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1704.1619593131
Atomization energy at 298.15 K (kcal/mol): -1714.0489911171
Atomization enthalpy at 298.15 K (kcal/mol): -1723.531907125
Atomization free energy at 298.15 K (kcal/mol): -1588.5647613691