Molecule SMILES: C1CC23COCC12N3
Rotational constants A, B, C (GHz): 3.872, 2.18347, 1.93095
Dipole moment mu (Debye): 2.8975
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 762.2953
Zero-point vibrational energy (Hartree): 0.14487
Internal energy at 0 K (Hartree): -363.806855
Internal energy at 298.15 K (Hartree): -363.80057
Enthalpy at 298.15 K (Hartree): -363.799625
Free energy at 298.15 K (Hartree): -363.836914
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1616.040242934
Atomization energy at 298.15 K (kcal/mol): -1627.205510571
Atomization enthalpy at 298.15 K (kcal/mol): -1636.688426579
Atomization free energy at 298.15 K (kcal/mol): -1501.15213016