Molecule SMILES: CC(=O)C12CNC1CO2
Rotational constants A, B, C (GHz): 2.71265, 1.56653, 1.18016
Dipole moment mu (Debye): 1.7034
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1074.4767
Zero-point vibrational energy (Hartree): 0.146675
Internal energy at 0 K (Hartree): -439.052201
Internal energy at 298.15 K (Hartree): -439.043654
Enthalpy at 298.15 K (Hartree): -439.042709
Free energy at 298.15 K (Hartree): -439.085951
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1729.4731623371
Atomization energy at 298.15 K (kcal/mol): -1740.1075573601
Atomization enthalpy at 298.15 K (kcal/mol): -1750.182841864
Atomization free energy at 298.15 K (kcal/mol): -1607.5180432051