Molecule SMILES: OCC12CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.88905, 1.67572, 1.30507
Dipole moment mu (Debye): 3.6767
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 970.9713
Zero-point vibrational energy (Hartree): 0.124677
Internal energy at 0 K (Hartree): -437.835077
Internal energy at 298.15 K (Hartree): -437.827596
Enthalpy at 298.15 K (Hartree): -437.826652
Free energy at 298.15 K (Hartree): -437.867204
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1593.5685181351
Atomization energy at 298.15 K (kcal/mol): -1603.0947322641
Atomization enthalpy at 298.15 K (kcal/mol): -1611.984652267
Atomization free energy at 298.15 K (kcal/mol): -1483.9659136681