Molecule SMILES: O=C1C2CC2CC2OC12
Rotational constants A, B, C (GHz): 2.33602, 1.98771, 1.37905
Dipole moment mu (Debye): 3.3958
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 959.6032
Zero-point vibrational energy (Hartree): 0.137935
Internal energy at 0 K (Hartree): -421.827568
Internal energy at 298.15 K (Hartree): -421.820596
Enthalpy at 298.15 K (Hartree): -421.819652
Free energy at 298.15 K (Hartree): -421.858805
Heat capacity at 298.15 K (cal/mol K): 27.99
Atomization energy at 0 K (kcal/mol): -1737.4607243981
Atomization energy at 298.15 K (kcal/mol): -1748.1955208611
Atomization enthalpy at 298.15 K (kcal/mol): -1757.678436869
Atomization free energy at 298.15 K (kcal/mol): -1620.922262954