Molecule SMILES: C1OC1C12CCC1OC2
Rotational constants A, B, C (GHz): 3.1786, 1.33196, 1.14619
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1116.3996
Zero-point vibrational energy (Hartree): 0.159483
Internal energy at 0 K (Hartree): -422.964244
Internal energy at 298.15 K (Hartree): -422.956337
Enthalpy at 298.15 K (Hartree): -422.955393
Free energy at 298.15 K (Hartree): -422.997125
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1822.8835245681
Atomization energy at 298.15 K (kcal/mol): -1834.8087056041
Atomization enthalpy at 298.15 K (kcal/mol): -1845.477613622
Atomization free energy at 298.15 K (kcal/mol): -1694.0057261481