Molecule SMILES: OCC12C3NC1C1C3N21
Rotational constants A, B, C (GHz): 3.35333, 1.67915, 1.45136
Dipole moment mu (Debye): 2.9875
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 922.96
Zero-point vibrational energy (Hartree): 0.137869
Internal energy at 0 K (Hartree): -417.899397
Internal energy at 298.15 K (Hartree): -417.892377
Enthalpy at 298.15 K (Hartree): -417.891432
Free energy at 298.15 K (Hartree): -417.931106
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1621.6589585201
Atomization energy at 298.15 K (kcal/mol): -1632.363007042
Atomization enthalpy at 298.15 K (kcal/mol): -1641.845295541
Atomization free energy at 298.15 K (kcal/mol): -1505.056491158