Molecule SMILES: CC1(O)C2CC3NC3C12
Rotational constants A, B, C (GHz): 3.06752, 1.40446, 1.31544
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1064.3626
Zero-point vibrational energy (Hartree): 0.171806
Internal energy at 0 K (Hartree): -403.109919
Internal energy at 298.15 K (Hartree): -403.101862
Enthalpy at 298.15 K (Hartree): -403.100917
Free energy at 298.15 K (Hartree): -403.141839
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1902.0249596481
Atomization energy at 298.15 K (kcal/mol): -1914.744567078
Atomization enthalpy at 298.15 K (kcal/mol): -1926.005843592
Atomization free energy at 298.15 K (kcal/mol): -1765.806560946