Molecule SMILES: CC12OC3(C)C1NC23C
Rotational constants A, B, C (GHz): 2.25111, 1.71641, 1.48595
Dipole moment mu (Debye): 1.2905
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1045.4488
Zero-point vibrational energy (Hartree): 0.16844
Internal energy at 0 K (Hartree): -403.063514
Internal energy at 298.15 K (Hartree): -403.054507
Enthalpy at 298.15 K (Hartree): -403.053563
Free energy at 298.15 K (Hartree): -403.096357
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -1872.9054045031
Atomization energy at 298.15 K (kcal/mol): -1885.028878383
Atomization enthalpy at 298.15 K (kcal/mol): -1896.290782406
Atomization free energy at 298.15 K (kcal/mol): -1737.266196608