Molecule SMILES: C1COc2c1non2
Rotational constants A, B, C (GHz): 4.93919, 2.16681, 1.53596
Dipole moment mu (Debye): 5.1746
Isotropic polarizability alpha (Bohr^3): 55.49
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 746.8897
Zero-point vibrational energy (Hartree): 0.085735
Internal energy at 0 K (Hartree): -414.606324
Internal energy at 298.15 K (Hartree): -414.600522
Enthalpy at 298.15 K (Hartree): -414.599577
Free energy at 298.15 K (Hartree): -414.63704
Heat capacity at 298.15 K (cal/mol K): 21.211
Atomization energy at 0 K (kcal/mol): -1205.610451376
Atomization energy at 298.15 K (kcal/mol): -1212.634787122
Atomization enthalpy at 298.15 K (kcal/mol): -1219.152723105
Atomization free energy at 298.15 K (kcal/mol): -1123.9978858541