Molecule SMILES: OC12C3NC1C3C21CO1
Rotational constants A, B, C (GHz): 3.25529, 1.60614, 1.33381
Dipole moment mu (Debye): 2.3706
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 960.8155
Zero-point vibrational energy (Hartree): 0.1241
Internal energy at 0 K (Hartree): -437.753763
Internal energy at 298.15 K (Hartree): -437.746707
Enthalpy at 298.15 K (Hartree): -437.745763
Free energy at 298.15 K (Hartree): -437.78495
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1542.543251309
Atomization energy at 298.15 K (kcal/mol): -1552.336156763
Atomization enthalpy at 298.15 K (kcal/mol): -1561.226076766
Atomization free energy at 298.15 K (kcal/mol): -1432.350788382