Molecule SMILES: COCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.44623, 1.01509, 0.98125
Dipole moment mu (Debye): 2.6252
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1252.3191
Zero-point vibrational energy (Hartree): 0.146643
Internal energy at 0 K (Hartree): -401.802837
Internal energy at 298.15 K (Hartree): -401.794846
Enthalpy at 298.15 K (Hartree): -401.793901
Free energy at 298.15 K (Hartree): -401.83609
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1709.6708608241
Atomization energy at 298.15 K (kcal/mol): -1720.6547783601
Atomization enthalpy at 298.15 K (kcal/mol): -1730.730062864
Atomization free energy at 298.15 K (kcal/mol): -1587.6598933911