Molecule SMILES: COC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.66871, 1.69136, 1.34836
Dipole moment mu (Debye): 3.6099
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1002.4849
Zero-point vibrational energy (Hartree): 0.147321
Internal energy at 0 K (Hartree): -438.980833
Internal energy at 298.15 K (Hartree): -438.97303
Enthalpy at 298.15 K (Hartree): -438.972086
Free energy at 298.15 K (Hartree): -439.013098
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1684.6891000251
Atomization energy at 298.15 K (kcal/mol): -1695.790361744
Atomization enthalpy at 298.15 K (kcal/mol): -1705.866273757
Atomization free energy at 298.15 K (kcal/mol): -1561.8021300281