Molecule SMILES: OC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.72929, 2.53033, 2.02703
Dipole moment mu (Debye): 2.8702
Isotropic polarizability alpha (Bohr^3): 58.73
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 690.0717
Zero-point vibrational energy (Hartree): 0.121834
Internal energy at 0 K (Hartree): -399.727464
Internal energy at 298.15 K (Hartree): -399.722015
Enthalpy at 298.15 K (Hartree): -399.721071
Free energy at 298.15 K (Hartree): -399.75674
Heat capacity at 298.15 K (cal/mol K): 23.092
Atomization energy at 0 K (kcal/mol): -1429.888443066
Atomization energy at 298.15 K (kcal/mol): -1439.8005752301
Atomization enthalpy at 298.15 K (kcal/mol): -1448.098126737
Atomization free energy at 298.15 K (kcal/mol): -1327.623928845