Molecule SMILES: OC12C3OC(C13)C21CN1
Rotational constants A, B, C (GHz): 2.58864, 1.94997, 1.4195
Dipole moment mu (Debye): 2.3587
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 922.893
Zero-point vibrational energy (Hartree): 0.12407
Internal energy at 0 K (Hartree): -437.765287
Internal energy at 298.15 K (Hartree): -437.758148
Enthalpy at 298.15 K (Hartree): -437.757204
Free energy at 298.15 K (Hartree): -437.796511
Heat capacity at 298.15 K (cal/mol K): 28.75
Atomization energy at 0 K (kcal/mol): -1549.7746650251
Atomization energy at 298.15 K (kcal/mol): -1559.515487232
Atomization enthalpy at 298.15 K (kcal/mol): -1568.405407235
Atomization free energy at 298.15 K (kcal/mol): -1439.6054199311