Molecule SMILES: CC1C2C3OC4C3N1C24
Rotational constants A, B, C (GHz): 3.77042, 1.7248, 1.6
Dipole moment mu (Debye): 1.309
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 891.9323
Zero-point vibrational energy (Hartree): 0.150288
Internal energy at 0 K (Hartree): -401.87011
Internal energy at 298.15 K (Hartree): -401.863847
Enthalpy at 298.15 K (Hartree): -401.862902
Free energy at 298.15 K (Hartree): -401.900457
Heat capacity at 298.15 K (cal/mol K): 26.471
Atomization energy at 0 K (kcal/mol): -1751.8852737811
Atomization energy at 298.15 K (kcal/mol): -1763.9535268691
Atomization enthalpy at 298.15 K (kcal/mol): -1774.028811373
Atomization free energy at 298.15 K (kcal/mol): -1628.050765194