Molecule SMILES: Cc1c(non1)COC
Rotational constants A, B, C (GHz): 3.2533, 1.10187, 0.86222
Dipole moment mu (Debye): 4.4693
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1324.7411
Zero-point vibrational energy (Hartree): 0.134392
Internal energy at 0 K (Hartree): -455.101126
Internal energy at 298.15 K (Hartree): -455.092049
Enthalpy at 298.15 K (Hartree): -455.091105
Free energy at 298.15 K (Hartree): -455.135884
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1611.5698688181
Atomization energy at 298.15 K (kcal/mol): -1620.982503818
Atomization enthalpy at 298.15 K (kcal/mol): -1630.465419826
Atomization free energy at 298.15 K (kcal/mol): -1496.624652725