Molecule SMILES: CC(O)C12CC1C1NC21
Rotational constants A, B, C (GHz): 3.28513, 1.26429, 1.096
Dipole moment mu (Debye): 1.4097
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1169.381
Zero-point vibrational energy (Hartree): 0.170223
Internal energy at 0 K (Hartree): -403.056986
Internal energy at 298.15 K (Hartree): -403.048401
Enthalpy at 298.15 K (Hartree): -403.047457
Free energy at 298.15 K (Hartree): -403.09002
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1868.8090257511
Atomization energy at 298.15 K (kcal/mol): -1881.1973084291
Atomization enthalpy at 298.15 K (kcal/mol): -1892.459212452
Atomization free energy at 298.15 K (kcal/mol): -1733.289672075