Molecule SMILES: CC12C3N=C4OC(C13)C24
Rotational constants A, B, C (GHz): 3.72644, 1.81111, 1.5985
Dipole moment mu (Debye): 4.0338
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 861.4711
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -400.618675
Internal energy at 298.15 K (Hartree): -400.612107
Enthalpy at 298.15 K (Hartree): -400.611163
Free energy at 298.15 K (Hartree): -400.649133
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1594.45016828
Atomization energy at 298.15 K (kcal/mol): -1604.549925635
Atomization enthalpy at 298.15 K (kcal/mol): -1613.439845638
Atomization free energy at 298.15 K (kcal/mol): -1484.056274964