Molecule SMILES: O=CC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.38478, 1.45504, 1.27345
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1001.2686
Zero-point vibrational energy (Hartree): 0.136689
Internal energy at 0 K (Hartree): -421.783487
Internal energy at 298.15 K (Hartree): -421.776475
Enthalpy at 298.15 K (Hartree): -421.775531
Free energy at 298.15 K (Hartree): -421.815225
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1709.7995001691
Atomization energy at 298.15 K (kcal/mol): -1720.509196272
Atomization enthalpy at 298.15 K (kcal/mol): -1729.99211228
Atomization free energy at 298.15 K (kcal/mol): -1593.575420734