Molecule SMILES: OC1C2C3CN2C1C3=O
Rotational constants A, B, C (GHz): 2.52233, 2.12057, 1.51155
Dipole moment mu (Debye): 1.9218
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 884.9428
Zero-point vibrational energy (Hartree): 0.125802
Internal energy at 0 K (Hartree): -437.834818
Internal energy at 298.15 K (Hartree): -437.828001
Enthalpy at 298.15 K (Hartree): -437.827056
Free energy at 298.15 K (Hartree): -437.865869
Heat capacity at 298.15 K (cal/mol K): 27.248
Atomization energy at 0 K (kcal/mol): -1593.405993304
Atomization energy at 298.15 K (kcal/mol): -1603.348873409
Atomization enthalpy at 298.15 K (kcal/mol): -1612.238165903
Atomization free energy at 298.15 K (kcal/mol): -1483.1281891531