Molecule SMILES: CC12OC(=O)C1C1NC21
Rotational constants A, B, C (GHz): 2.46405, 1.9753, 1.38796
Dipole moment mu (Debye): 5.7175
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 944.9032
Zero-point vibrational energy (Hartree): 0.124231
Internal energy at 0 K (Hartree): -437.852467
Internal energy at 298.15 K (Hartree): -437.845212
Enthalpy at 298.15 K (Hartree): -437.844268
Free energy at 298.15 K (Hartree): -437.883911
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1604.4808996451
Atomization energy at 298.15 K (kcal/mol): -1614.1489308081
Atomization enthalpy at 298.15 K (kcal/mol): -1623.038850811
Atomization free energy at 298.15 K (kcal/mol): -1494.4497065311