Molecule SMILES: CC(C)C12COCC1N2
Rotational constants A, B, C (GHz): 2.92878, 1.18877, 1.16402
Dipole moment mu (Debye): 1.2512
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1220.5803
Zero-point vibrational energy (Hartree): 0.195012
Internal energy at 0 K (Hartree): -404.337268
Internal energy at 298.15 K (Hartree): -404.328226
Enthalpy at 298.15 K (Hartree): -404.327281
Free energy at 298.15 K (Hartree): -404.370957
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -2044.3458833751
Atomization energy at 298.15 K (kcal/mol): -2058.224499928
Atomization enthalpy at 298.15 K (kcal/mol): -2070.671768452
Atomization free energy at 298.15 K (kcal/mol): -1895.866586322