Molecule SMILES: CC1=C2C3NC3C2CC1
Rotational constants A, B, C (GHz): 2.78298, 1.59133, 1.16977
Dipole moment mu (Debye): 1.2235
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1110.2537
Zero-point vibrational energy (Hartree): 0.172366
Internal energy at 0 K (Hartree): -365.956516
Internal energy at 298.15 K (Hartree): -365.948686
Enthalpy at 298.15 K (Hartree): -365.947742
Free energy at 298.15 K (Hartree): -365.988628
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1942.439049284
Atomization energy at 298.15 K (kcal/mol): -1955.3017287661
Atomization enthalpy at 298.15 K (kcal/mol): -1966.563632789
Atomization free energy at 298.15 K (kcal/mol): -1806.5971559821