Molecule SMILES: CC12C3N=C4OC1C4C23
Rotational constants A, B, C (GHz): 3.09921, 1.97882, 1.77174
Dipole moment mu (Debye): 3.7936
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 834.3456
Zero-point vibrational energy (Hartree): 0.123821
Internal energy at 0 K (Hartree): -400.618537
Internal energy at 298.15 K (Hartree): -400.61197
Enthalpy at 298.15 K (Hartree): -400.611026
Free energy at 298.15 K (Hartree): -400.649014
Heat capacity at 298.15 K (cal/mol K): 27.243
Atomization energy at 0 K (kcal/mol): -1594.363572038
Atomization energy at 298.15 K (kcal/mol): -1604.463956902
Atomization enthalpy at 298.15 K (kcal/mol): -1613.353876905
Atomization free energy at 298.15 K (kcal/mol): -1483.981601393