Molecule SMILES: OCC12CN3C(C13)C2O
Rotational constants A, B, C (GHz): 2.67644, 1.62201, 1.30167
Dipole moment mu (Debye): 1.2552
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1009.767
Zero-point vibrational energy (Hartree): 0.148107
Internal energy at 0 K (Hartree): -439.005288
Internal energy at 298.15 K (Hartree): -438.997366
Enthalpy at 298.15 K (Hartree): -438.996422
Free energy at 298.15 K (Hartree): -439.037571
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1700.0348326201
Atomization energy at 298.15 K (kcal/mol): -1711.0614207681
Atomization enthalpy at 298.15 K (kcal/mol): -1721.137332781
Atomization free energy at 298.15 K (kcal/mol): -1577.159157785