Molecule SMILES: O=CC12CC1C1COC21
Rotational constants A, B, C (GHz): 3.4176, 1.37559, 1.1951
Dipole moment mu (Debye): 3.9257
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1052.4001
Zero-point vibrational energy (Hartree): 0.136209
Internal energy at 0 K (Hartree): -421.774865
Internal energy at 298.15 K (Hartree): -421.767568
Enthalpy at 298.15 K (Hartree): -421.766624
Free energy at 298.15 K (Hartree): -421.806709
Heat capacity at 298.15 K (cal/mol K): 28.359
Atomization energy at 0 K (kcal/mol): -1704.389117571
Atomization energy at 298.15 K (kcal/mol): -1714.919973609
Atomization enthalpy at 298.15 K (kcal/mol): -1724.402889617
Atomization free energy at 298.15 K (kcal/mol): -1588.23155409