Molecule SMILES: OCCC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.59561, 0.82718, 0.76741
Dipole moment mu (Debye): 4.2216
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1467.8776
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -439.072672
Internal energy at 298.15 K (Hartree): -439.06386
Enthalpy at 298.15 K (Hartree): -439.062915
Free energy at 298.15 K (Hartree): -439.106799
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1742.3188990761
Atomization energy at 298.15 K (kcal/mol): -1752.787004214
Atomization enthalpy at 298.15 K (kcal/mol): -1762.862288718
Atomization free energy at 298.15 K (kcal/mol): -1620.6003508371