Molecule SMILES: CC1(O)COCC2NC12
Rotational constants A, B, C (GHz): 2.42428, 1.69964, 1.3219
Dipole moment mu (Debye): 2.1343
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1044.3431
Zero-point vibrational energy (Hartree): 0.17216
Internal energy at 0 K (Hartree): -440.265637
Internal energy at 298.15 K (Hartree): -440.25736
Enthalpy at 298.15 K (Hartree): -440.256416
Free energy at 298.15 K (Hartree): -440.297899
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1863.0635533471
Atomization energy at 298.15 K (kcal/mol): -1875.6444812881
Atomization enthalpy at 298.15 K (kcal/mol): -1886.906385311
Atomization free energy at 298.15 K (kcal/mol): -1726.803739051