Molecule SMILES: OC1C2C3CC3N2C1=O
Rotational constants A, B, C (GHz): 2.58906, 1.86488, 1.52258
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 908.5369
Zero-point vibrational energy (Hartree): 0.124758
Internal energy at 0 K (Hartree): -437.830429
Internal energy at 298.15 K (Hartree): -437.82306
Enthalpy at 298.15 K (Hartree): -437.822116
Free energy at 298.15 K (Hartree): -437.862222
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1590.6518563031
Atomization energy at 298.15 K (kcal/mol): -1600.2483514401
Atomization enthalpy at 298.15 K (kcal/mol): -1609.138271443
Atomization free energy at 298.15 K (kcal/mol): -1480.8396638301