Molecule SMILES: CC(C)C12OC3C1NC23
Rotational constants A, B, C (GHz): 2.80152, 1.56822, 1.22641
Dipole moment mu (Debye): 1.0116
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1086.7418
Zero-point vibrational energy (Hartree): 0.169765
Internal energy at 0 K (Hartree): -403.040264
Internal energy at 298.15 K (Hartree): -403.031809
Enthalpy at 298.15 K (Hartree): -403.030865
Free energy at 298.15 K (Hartree): -403.073405
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1858.315820253
Atomization energy at 298.15 K (kcal/mol): -1870.785679101
Atomization enthalpy at 298.15 K (kcal/mol): -1882.047583124
Atomization free energy at 298.15 K (kcal/mol): -1722.86361004