Molecule SMILES: C1CC12C(=O)NCCN2
Rotational constants A, B, C (GHz): 2.51071, 1.74096, 1.16246
Dipole moment mu (Debye): 3.6173
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1076.5551
Zero-point vibrational energy (Hartree): 0.162568
Internal energy at 0 K (Hartree): -419.23196
Internal energy at 298.15 K (Hartree): -419.224064
Enthalpy at 298.15 K (Hartree): -419.22312
Free energy at 298.15 K (Hartree): -419.264301
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1830.002614173
Atomization energy at 298.15 K (kcal/mol): -1841.934070299
Atomization enthalpy at 298.15 K (kcal/mol): -1852.602978317
Atomization free energy at 298.15 K (kcal/mol): -1700.425770727