Molecule SMILES: Cc1cnoc1COC
Rotational constants A, B, C (GHz): 3.19252, 1.09548, 0.84626
Dipole moment mu (Debye): 3.4015
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1359.9398
Zero-point vibrational energy (Hartree): 0.146551
Internal energy at 0 K (Hartree): -439.07234
Internal energy at 298.15 K (Hartree): -439.063081
Enthalpy at 298.15 K (Hartree): -439.062137
Free energy at 298.15 K (Hartree): -439.107572
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1742.1105660881
Atomization energy at 298.15 K (kcal/mol): -1752.2981747031
Atomization enthalpy at 298.15 K (kcal/mol): -1762.374086716
Atomization free energy at 298.15 K (kcal/mol): -1621.0854152941