Molecule SMILES: COC1(CC1CO)C#C
Rotational constants A, B, C (GHz): 2.60452, 1.07118, 0.87504
Dipole moment mu (Debye): 0.9282
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1376.4219
Zero-point vibrational energy (Hartree): 0.155583
Internal energy at 0 K (Hartree): -422.954605
Internal energy at 298.15 K (Hartree): -422.944318
Enthalpy at 298.15 K (Hartree): -422.943374
Free energy at 298.15 K (Hartree): -422.989986
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -1816.8349653171
Atomization energy at 298.15 K (kcal/mol): -1827.266674933
Atomization enthalpy at 298.15 K (kcal/mol): -1837.935582951
Atomization free energy at 298.15 K (kcal/mol): -1689.525939397