Molecule SMILES: CC(=O)C1(O)C2CC1N2
Rotational constants A, B, C (GHz): 2.83161, 1.44713, 1.28947
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1052.4012
Zero-point vibrational energy (Hartree): 0.146388
Internal energy at 0 K (Hartree): -439.022542
Internal energy at 298.15 K (Hartree): -439.013926
Enthalpy at 298.15 K (Hartree): -439.012981
Free energy at 298.15 K (Hartree): -439.056244
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1710.8618729061
Atomization energy at 298.15 K (kcal/mol): -1721.4529698081
Atomization enthalpy at 298.15 K (kcal/mol): -1731.5282543121
Atomization free energy at 298.15 K (kcal/mol): -1588.876633342