Molecule SMILES: Cc1conc1COC
Rotational constants A, B, C (GHz): 3.17453, 1.10022, 0.85732
Dipole moment mu (Debye): 3.0227
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1348.5657
Zero-point vibrational energy (Hartree): 0.146531
Internal energy at 0 K (Hartree): -439.072925
Internal energy at 298.15 K (Hartree): -439.063707
Enthalpy at 298.15 K (Hartree): -439.062763
Free energy at 298.15 K (Hartree): -439.107774
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1742.477658853
Atomization energy at 298.15 K (kcal/mol): -1752.6909953371
Atomization enthalpy at 298.15 K (kcal/mol): -1762.7669073501
Atomization free energy at 298.15 K (kcal/mol): -1621.212172112