Molecule SMILES: CC(=O)C12CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.46955, 1.22935, 1.01526
Dipole moment mu (Debye): 2.1124
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1150.233
Zero-point vibrational energy (Hartree): 0.122944
Internal energy at 0 K (Hartree): -437.901085
Internal energy at 298.15 K (Hartree): -437.892772
Enthalpy at 298.15 K (Hartree): -437.891828
Free energy at 298.15 K (Hartree): -437.934412
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1634.9891322071
Atomization energy at 298.15 K (kcal/mol): -1643.9932588481
Atomization enthalpy at 298.15 K (kcal/mol): -1652.883178851
Atomization free energy at 298.15 K (kcal/mol): -1526.1395385401