Molecule SMILES: CC12COCC(O)C1N2
Rotational constants A, B, C (GHz): 2.57495, 1.52973, 1.10754
Dipole moment mu (Debye): 1.0071
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1136.498
Zero-point vibrational energy (Hartree): 0.171782
Internal energy at 0 K (Hartree): -440.259671
Internal energy at 298.15 K (Hartree): -440.251053
Enthalpy at 298.15 K (Hartree): -440.250109
Free energy at 298.15 K (Hartree): -440.292542
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1859.3198346531
Atomization energy at 298.15 K (kcal/mol): -1871.686782025
Atomization enthalpy at 298.15 K (kcal/mol): -1882.948686048
Atomization free energy at 298.15 K (kcal/mol): -1723.4421733381