Molecule SMILES: COC12CN3C1C(C)C23
Rotational constants A, B, C (GHz): 2.37395, 1.75174, 1.19997
Dipole moment mu (Debye): 1.7316
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1100.5849
Zero-point vibrational energy (Hartree): 0.170163
Internal energy at 0 K (Hartree): -403.045275
Internal energy at 298.15 K (Hartree): -403.036789
Enthalpy at 298.15 K (Hartree): -403.035845
Free energy at 298.15 K (Hartree): -403.078323
Heat capacity at 298.15 K (cal/mol K): 32.397
Atomization energy at 0 K (kcal/mol): -1861.460267852
Atomization energy at 298.15 K (kcal/mol): -1873.9106739211
Atomization enthalpy at 298.15 K (kcal/mol): -1885.172577944
Atomization free energy at 298.15 K (kcal/mol): -1725.949699302