Molecule SMILES: C1C(=O)CC12CN2C=O
Rotational constants A, B, C (GHz): 4.73364, 0.90867, 0.84996
Dipole moment mu (Debye): 1.3002
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1319.5172
Zero-point vibrational energy (Hartree): 0.121963
Internal energy at 0 K (Hartree): -437.879753
Internal energy at 298.15 K (Hartree): -437.871436
Enthalpy at 298.15 K (Hartree): -437.870492
Free energy at 298.15 K (Hartree): -437.913541
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1621.603110219
Atomization energy at 298.15 K (kcal/mol): -1630.604726824
Atomization enthalpy at 298.15 K (kcal/mol): -1639.494646827
Atomization free energy at 298.15 K (kcal/mol): -1513.0427982011