Molecule SMILES: CC1C2CC3NC3C12O
Rotational constants A, B, C (GHz): 2.10091, 1.78226, 1.47286
Dipole moment mu (Debye): 1.2576
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1029.844
Zero-point vibrational energy (Hartree): 0.171797
Internal energy at 0 K (Hartree): -403.107711
Internal energy at 298.15 K (Hartree): -403.099465
Enthalpy at 298.15 K (Hartree): -403.098521
Free energy at 298.15 K (Hartree): -403.139929
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1900.639419776
Atomization energy at 298.15 K (kcal/mol): -1913.2404280051
Atomization enthalpy at 298.15 K (kcal/mol): -1924.502332028
Atomization free energy at 298.15 K (kcal/mol): -1764.6080187561