Molecule SMILES: C#CC12CC(COC1)O2
Rotational constants A, B, C (GHz): 3.6165, 1.40659, 1.21608
Dipole moment mu (Debye): 1.2401
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1035.7015
Zero-point vibrational energy (Hartree): 0.136236
Internal energy at 0 K (Hartree): -421.767526
Internal energy at 298.15 K (Hartree): -421.760042
Enthalpy at 298.15 K (Hartree): -421.759098
Free energy at 298.15 K (Hartree): -421.799178
Heat capacity at 298.15 K (cal/mol K): 29.814
Atomization energy at 0 K (kcal/mol): -1699.78382902
Atomization energy at 298.15 K (kcal/mol): -1710.1973408751
Atomization enthalpy at 298.15 K (kcal/mol): -1719.680256883
Atomization free energy at 298.15 K (kcal/mol): -1583.5057838111