Molecule SMILES: CC12COC3(CC3)C1N2
Rotational constants A, B, C (GHz): 3.43242, 1.30644, 1.21651
Dipole moment mu (Debye): 1.2504
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1125.1799
Zero-point vibrational energy (Hartree): 0.171612
Internal energy at 0 K (Hartree): -403.1201
Internal energy at 298.15 K (Hartree): -403.11199
Enthalpy at 298.15 K (Hartree): -403.111046
Free energy at 298.15 K (Hartree): -403.152328
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1908.413628777
Atomization energy at 298.15 K (kcal/mol): -1921.09997823
Atomization enthalpy at 298.15 K (kcal/mol): -1932.361882253
Atomization free energy at 298.15 K (kcal/mol): -1772.388502847