Molecule SMILES: O=C1OC2CC3CN3C12
Rotational constants A, B, C (GHz): 3.1139, 1.76547, 1.40345
Dipole moment mu (Debye): 3.9793
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 918.0574
Zero-point vibrational energy (Hartree): 0.126652
Internal energy at 0 K (Hartree): -437.884762
Internal energy at 298.15 K (Hartree): -437.878138
Enthalpy at 298.15 K (Hartree): -437.877194
Free energy at 298.15 K (Hartree): -437.915885
Heat capacity at 298.15 K (cal/mol K): 26.189
Atomization energy at 0 K (kcal/mol): -1624.7463028001
Atomization energy at 298.15 K (kcal/mol): -1634.810292142
Atomization enthalpy at 298.15 K (kcal/mol): -1643.700212145
Atomization free energy at 298.15 K (kcal/mol): -1514.513679297