Molecule SMILES: OC12C3CC1C(=O)NC23
Rotational constants A, B, C (GHz): 3.02004, 1.51874, 1.46924
Dipole moment mu (Debye): 3.1169
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 946.8586
Zero-point vibrational energy (Hartree): 0.125834
Internal energy at 0 K (Hartree): -437.883353
Internal energy at 298.15 K (Hartree): -437.876238
Enthalpy at 298.15 K (Hartree): -437.875294
Free energy at 298.15 K (Hartree): -437.91454
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1623.8621426191
Atomization energy at 298.15 K (kcal/mol): -1633.6180250421
Atomization enthalpy at 298.15 K (kcal/mol): -1642.507945045
Atomization free energy at 298.15 K (kcal/mol): -1513.6696796921