Molecule SMILES: COCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.19664, 1.04926, 0.98073
Dipole moment mu (Debye): 2.7981
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1285.5184
Zero-point vibrational energy (Hartree): 0.171122
Internal energy at 0 K (Hartree): -403.065456
Internal energy at 298.15 K (Hartree): -403.057185
Enthalpy at 298.15 K (Hartree): -403.056241
Free energy at 298.15 K (Hartree): -403.09875
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1874.1240269811
Atomization energy at 298.15 K (kcal/mol): -1886.7093474851
Atomization enthalpy at 298.15 K (kcal/mol): -1897.971251508
Atomization free energy at 298.15 K (kcal/mol): -1738.7678256451