Molecule SMILES: CC12CC1(OCO2)C#C
Rotational constants A, B, C (GHz): 2.57746, 1.6298, 1.23773
Dipole moment mu (Debye): 1.2087
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1044.6287
Zero-point vibrational energy (Hartree): 0.133788
Internal energy at 0 K (Hartree): -421.77104
Internal energy at 298.15 K (Hartree): -421.762598
Enthalpy at 298.15 K (Hartree): -421.761654
Free energy at 298.15 K (Hartree): -421.803694
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1701.9888956461
Atomization energy at 298.15 K (kcal/mol): -1711.8012538791
Atomization enthalpy at 298.15 K (kcal/mol): -1721.2841698871
Atomization free energy at 298.15 K (kcal/mol): -1586.339614455