Molecule SMILES: Cc1coc2c1occ2
Rotational constants A, B, C (GHz): 3.26081, 1.68012, 1.11647
Dipole moment mu (Debye): 0.4066
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1030.1776
Zero-point vibrational energy (Hartree): 0.114445
Internal energy at 0 K (Hartree): -420.657698
Internal energy at 298.15 K (Hartree): -420.650686
Enthalpy at 298.15 K (Hartree): -420.649742
Free energy at 298.15 K (Hartree): -420.68912
Heat capacity at 298.15 K (cal/mol K): 27.061
Atomization energy at 0 K (kcal/mol): -1631.2083904821
Atomization energy at 298.15 K (kcal/mol): -1640.140981097
Atomization enthalpy at 298.15 K (kcal/mol): -1648.437905095
Atomization free energy at 298.15 K (kcal/mol): -1528.156979975