Molecule SMILES: C1CC1(CO)COC=O
Rotational constants A, B, C (GHz): 2.4751, 1.1008, 0.91631
Dipole moment mu (Debye): 4.5469
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1328.7184
Zero-point vibrational energy (Hartree): 0.15774
Internal energy at 0 K (Hartree): -460.164312
Internal energy at 298.15 K (Hartree): -460.154786
Enthalpy at 298.15 K (Hartree): -460.153841
Free energy at 298.15 K (Hartree): -460.199672
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1811.7521424171
Atomization energy at 298.15 K (kcal/mol): -1822.660758873
Atomization enthalpy at 298.15 K (kcal/mol): -1833.3290393821
Atomization free energy at 298.15 K (kcal/mol): -1684.173915136