Molecule SMILES: N=C1OC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 3.10479, 1.85815, 1.6236
Dipole moment mu (Debye): 3.212
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 865.1067
Zero-point vibrational energy (Hartree): 0.128135
Internal energy at 0 K (Hartree): -437.903141
Internal energy at 298.15 K (Hartree): -437.897099
Enthalpy at 298.15 K (Hartree): -437.896155
Free energy at 298.15 K (Hartree): -437.933444
Heat capacity at 298.15 K (cal/mol K): 25.328
Atomization energy at 0 K (kcal/mol): -1636.279290711
Atomization energy at 298.15 K (kcal/mol): -1646.7084902911
Atomization enthalpy at 298.15 K (kcal/mol): -1655.598410294
Atomization free energy at 298.15 K (kcal/mol): -1525.532109828