Molecule SMILES: OCC12OC1CC1NC21
Rotational constants A, B, C (GHz): 2.83441, 1.44244, 1.26557
Dipole moment mu (Debye): 2.6333
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1059.7035
Zero-point vibrational energy (Hartree): 0.148221
Internal energy at 0 K (Hartree): -439.033451
Internal energy at 298.15 K (Hartree): -439.025573
Enthalpy at 298.15 K (Hartree): -439.024629
Free energy at 298.15 K (Hartree): -439.065917
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1717.7073685871
Atomization energy at 298.15 K (kcal/mol): -1728.761567131
Atomization enthalpy at 298.15 K (kcal/mol): -1738.837479144
Atomization free energy at 298.15 K (kcal/mol): -1594.9465278991