Molecule SMILES: O=CC12CCC1C1OC21
Rotational constants A, B, C (GHz): 2.70956, 1.68348, 1.31399
Dipole moment mu (Debye): 2.1896
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 988.4603
Zero-point vibrational energy (Hartree): 0.135276
Internal energy at 0 K (Hartree): -421.771151
Internal energy at 298.15 K (Hartree): -421.763674
Enthalpy at 298.15 K (Hartree): -421.76273
Free energy at 298.15 K (Hartree): -421.803222
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1702.058549145
Atomization energy at 298.15 K (kcal/mol): -1712.4764535631
Atomization enthalpy at 298.15 K (kcal/mol): -1721.959369571
Atomization free energy at 298.15 K (kcal/mol): -1586.0434302071