Molecule SMILES: CC1C(O)C2C3CN3C12
Rotational constants A, B, C (GHz): 2.36758, 1.75785, 1.50625
Dipole moment mu (Debye): 2.6024
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 997.8697
Zero-point vibrational energy (Hartree): 0.171577
Internal energy at 0 K (Hartree): -403.064049
Internal energy at 298.15 K (Hartree): -403.055856
Enthalpy at 298.15 K (Hartree): -403.054912
Free energy at 298.15 K (Hartree): -403.09634
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1873.2411218181
Atomization energy at 298.15 K (kcal/mol): -1885.875388024
Atomization enthalpy at 298.15 K (kcal/mol): -1897.137292047
Atomization free energy at 298.15 K (kcal/mol): -1737.255528955