Molecule SMILES: CC(=O)C12CC1N=CO2
Rotational constants A, B, C (GHz): 3.22455, 1.4982, 1.17525
Dipole moment mu (Debye): 2.0986
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1035.9174
Zero-point vibrational energy (Hartree): 0.123624
Internal energy at 0 K (Hartree): -437.903859
Internal energy at 298.15 K (Hartree): -437.895968
Enthalpy at 298.15 K (Hartree): -437.895024
Free energy at 298.15 K (Hartree): -437.936635
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1636.7298421731
Atomization energy at 298.15 K (kcal/mol): -1645.9987776121
Atomization enthalpy at 298.15 K (kcal/mol): -1654.888697615
Atomization free energy at 298.15 K (kcal/mol): -1527.5344910471