Molecule SMILES: O=COCC1C2CN1C2
Rotational constants A, B, C (GHz): 4.08076, 0.93114, 0.87557
Dipole moment mu (Debye): 5.4022
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1344.5652
Zero-point vibrational energy (Hartree): 0.148237
Internal energy at 0 K (Hartree): -439.014024
Internal energy at 298.15 K (Hartree): -439.006
Enthalpy at 298.15 K (Hartree): -439.005055
Free energy at 298.15 K (Hartree): -439.047881
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1705.5167512441
Atomization energy at 298.15 K (kcal/mol): -1716.479333474
Atomization enthalpy at 298.15 K (kcal/mol): -1726.554617978
Atomization free energy at 298.15 K (kcal/mol): -1583.628775575