Molecule SMILES: CC12COC3C(N1)C23O
Rotational constants A, B, C (GHz): 2.15507, 2.05596, 1.60995
Dipole moment mu (Debye): 1.5922
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 933.1828
Zero-point vibrational energy (Hartree): 0.147956
Internal energy at 0 K (Hartree): -439.032634
Internal energy at 298.15 K (Hartree): -439.024821
Enthalpy at 298.15 K (Hartree): -439.023877
Free energy at 298.15 K (Hartree): -439.064345
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1717.194693734
Atomization energy at 298.15 K (kcal/mol): -1728.289680363
Atomization enthalpy at 298.15 K (kcal/mol): -1738.365592376
Atomization free energy at 298.15 K (kcal/mol): -1593.960083751