Molecule SMILES: OCC12CN3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.90962, 1.6642, 1.28905
Dipole moment mu (Debye): 2.4002
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 974.7113
Zero-point vibrational energy (Hartree): 0.124709
Internal energy at 0 K (Hartree): -437.823892
Internal energy at 298.15 K (Hartree): -437.816474
Enthalpy at 298.15 K (Hartree): -437.81553
Free energy at 298.15 K (Hartree): -437.855903
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1586.54982997
Atomization energy at 298.15 K (kcal/mol): -1596.1155771661
Atomization enthalpy at 298.15 K (kcal/mol): -1605.005497169
Atomization free energy at 298.15 K (kcal/mol): -1476.8744344591