Molecule SMILES: CC(O)C12OC3C1NC23
Rotational constants A, B, C (GHz): 2.89877, 1.62816, 1.24811
Dipole moment mu (Debye): 2.7435
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1026.4705
Zero-point vibrational energy (Hartree): 0.14651
Internal energy at 0 K (Hartree): -438.965131
Internal energy at 298.15 K (Hartree): -438.957072
Enthalpy at 298.15 K (Hartree): -438.956128
Free energy at 298.15 K (Hartree): -438.997963
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1674.8359537071
Atomization energy at 298.15 K (kcal/mol): -1685.776573122
Atomization enthalpy at 298.15 K (kcal/mol): -1695.852485135
Atomization free energy at 298.15 K (kcal/mol): -1552.3047813131