Molecule SMILES: CCC1C2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.33523, 1.651, 1.25831
Dipole moment mu (Debye): 4.6741
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1078.0409
Zero-point vibrational energy (Hartree): 0.160993
Internal energy at 0 K (Hartree): -419.23104
Internal energy at 298.15 K (Hartree): -419.222647
Enthalpy at 298.15 K (Hartree): -419.221703
Free energy at 298.15 K (Hartree): -419.264175
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1829.4253058931
Atomization energy at 298.15 K (kcal/mol): -1841.0448900461
Atomization enthalpy at 298.15 K (kcal/mol): -1851.713798064
Atomization free energy at 298.15 K (kcal/mol): -1700.3467045931