Molecule SMILES: CC(O)C12NC3C1OC23
Rotational constants A, B, C (GHz): 2.91446, 1.60726, 1.22981
Dipole moment mu (Debye): 2.0309
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1033.4477
Zero-point vibrational energy (Hartree): 0.146612
Internal energy at 0 K (Hartree): -438.963107
Internal energy at 298.15 K (Hartree): -438.955079
Enthalpy at 298.15 K (Hartree): -438.954135
Free energy at 298.15 K (Hartree): -438.995755
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1673.565875491
Atomization energy at 298.15 K (kcal/mol): -1684.5259476851
Atomization enthalpy at 298.15 K (kcal/mol): -1694.601859698
Atomization free energy at 298.15 K (kcal/mol): -1550.919241441