Molecule SMILES: OCC1OC1C1CN1
Rotational constants A, B, C (GHz): 4.37171, 1.29333, 1.17003
Dipole moment mu (Debye): 2.0307
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1050.9724
Zero-point vibrational energy (Hartree): 0.142378
Internal energy at 0 K (Hartree): -400.937147
Internal energy at 298.15 K (Hartree): -400.92913
Enthalpy at 298.15 K (Hartree): -400.928186
Free energy at 298.15 K (Hartree): -400.970111
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1561.123792799
Atomization energy at 298.15 K (kcal/mol): -1571.201587339
Atomization enthalpy at 298.15 K (kcal/mol): -1580.685130856
Atomization free energy at 298.15 K (kcal/mol): -1447.802569998