Molecule SMILES: OCC12COC1C(=N)N2
Rotational constants A, B, C (GHz): 2.87777, 1.35436, 1.06619
Dipole moment mu (Debye): 3.03
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1129.2538
Zero-point vibrational energy (Hartree): 0.136214
Internal energy at 0 K (Hartree): -455.094591
Internal energy at 298.15 K (Hartree): -455.086321
Enthalpy at 298.15 K (Hartree): -455.085376
Free energy at 298.15 K (Hartree): -455.127853
Heat capacity at 298.15 K (cal/mol K): 30.976
Atomization energy at 0 K (kcal/mol): -1607.4690975031
Atomization energy at 298.15 K (kcal/mol): -1617.388132266
Atomization enthalpy at 298.15 K (kcal/mol): -1626.870420765
Atomization free energy at 298.15 K (kcal/mol): -1491.585127946