Molecule SMILES: CC12CCC1OCC2O
Rotational constants A, B, C (GHz): 2.02581, 1.82684, 1.40515
Dipole moment mu (Debye): 1.1434
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1055.1164
Zero-point vibrational energy (Hartree): 0.182858
Internal energy at 0 K (Hartree): -424.221133
Internal energy at 298.15 K (Hartree): -424.212427
Enthalpy at 298.15 K (Hartree): -424.211483
Free energy at 298.15 K (Hartree): -424.254233
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1983.7410641551
Atomization energy at 298.15 K (kcal/mol): -1996.9419709881
Atomization enthalpy at 298.15 K (kcal/mol): -2008.796871016
Atomization free energy at 298.15 K (kcal/mol): -1841.6297284341