Molecule SMILES: O=CC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.03468, 1.64752, 1.34309
Dipole moment mu (Debye): 4.1234
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 969.4624
Zero-point vibrational energy (Hartree): 0.137103
Internal energy at 0 K (Hartree): -421.783129
Internal energy at 298.15 K (Hartree): -421.776246
Enthalpy at 298.15 K (Hartree): -421.775302
Free energy at 298.15 K (Hartree): -421.814429
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1709.574851947
Atomization energy at 298.15 K (kcal/mol): -1720.3654967111
Atomization enthalpy at 298.15 K (kcal/mol): -1729.848412719
Atomization free energy at 298.15 K (kcal/mol): -1593.0759235701