Molecule SMILES: CC12C3COC11CN2C31
Rotational constants A, B, C (GHz): 2.64708, 2.07297, 1.75163
Dipole moment mu (Debye): 1.0328
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 877.3777
Zero-point vibrational energy (Hartree): 0.148332
Internal energy at 0 K (Hartree): -401.827476
Internal energy at 298.15 K (Hartree): -401.820549
Enthalpy at 298.15 K (Hartree): -401.819605
Free energy at 298.15 K (Hartree): -401.858355
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1725.1320550751
Atomization energy at 298.15 K (kcal/mol): -1736.7836421871
Atomization enthalpy at 298.15 K (kcal/mol): -1746.8595542
Atomization free energy at 298.15 K (kcal/mol): -1601.631381276