Molecule SMILES: CC12C(O)C1(O)C1CN21
Rotational constants A, B, C (GHz): 2.56092, 1.66619, 1.35612
Dipole moment mu (Debye): 2.527
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1007.3121
Zero-point vibrational energy (Hartree): 0.146385
Internal energy at 0 K (Hartree): -439.009288
Internal energy at 298.15 K (Hartree): -439.000811
Enthalpy at 298.15 K (Hartree): -438.999867
Free energy at 298.15 K (Hartree): -439.041654
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1702.5448686201
Atomization energy at 298.15 K (kcal/mol): -1713.223189273
Atomization enthalpy at 298.15 K (kcal/mol): -1723.299101286
Atomization free energy at 298.15 K (kcal/mol): -1579.721277032