Molecule SMILES: C1CC(C1)(COC=O)O
Rotational constants A, B, C (GHz): 4.00554, 0.87888, 0.84489
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1413.2621
Zero-point vibrational energy (Hartree): 0.157529
Internal energy at 0 K (Hartree): -460.173078
Internal energy at 298.15 K (Hartree): -460.163727
Enthalpy at 298.15 K (Hartree): -460.162782
Free energy at 298.15 K (Hartree): -460.208489
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1817.252886311
Atomization energy at 298.15 K (kcal/mol): -1828.271316842
Atomization enthalpy at 298.15 K (kcal/mol): -1838.939597351
Atomization free energy at 298.15 K (kcal/mol): -1689.706661989