Molecule SMILES: CC1OC2C3CN3C12C
Rotational constants A, B, C (GHz): 2.207, 1.86476, 1.54175
Dipole moment mu (Debye): 0.6603
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1002.8615
Zero-point vibrational energy (Hartree): 0.170445
Internal energy at 0 K (Hartree): -403.074835
Internal energy at 298.15 K (Hartree): -403.066618
Enthalpy at 298.15 K (Hartree): -403.065674
Free energy at 298.15 K (Hartree): -403.106956
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1880.0094338921
Atomization energy at 298.15 K (kcal/mol): -1892.628639882
Atomization enthalpy at 298.15 K (kcal/mol): -1903.890543905
Atomization free energy at 298.15 K (kcal/mol): -1743.9171644991