Molecule SMILES: COC(C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.21017, 1.11848, 0.97951
Dipole moment mu (Debye): 2.7184
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1314.6392
Zero-point vibrational energy (Hartree): 0.193608
Internal energy at 0 K (Hartree): -404.258152
Internal energy at 298.15 K (Hartree): -404.248824
Enthalpy at 298.15 K (Hartree): -404.247879
Free energy at 298.15 K (Hartree): -404.292899
Heat capacity at 298.15 K (cal/mol K): 34.749
Atomization energy at 0 K (kcal/mol): -1994.6998813311
Atomization energy at 298.15 K (kcal/mol): -2008.3990303101
Atomization enthalpy at 298.15 K (kcal/mol): -2020.846298834
Atomization free energy at 298.15 K (kcal/mol): -1846.8844888