Molecule SMILES: C1CC12CCNC(=O)N2
Rotational constants A, B, C (GHz): 2.84142, 1.43193, 1.07686
Dipole moment mu (Debye): 4.1258
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1142.1339
Zero-point vibrational energy (Hartree): 0.161848
Internal energy at 0 K (Hartree): -419.248915
Internal energy at 298.15 K (Hartree): -419.240721
Enthalpy at 298.15 K (Hartree): -419.239777
Free energy at 298.15 K (Hartree): -419.281789
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1840.6420292681
Atomization energy at 298.15 K (kcal/mol): -1852.386487712
Atomization enthalpy at 298.15 K (kcal/mol): -1863.05539573
Atomization free energy at 298.15 K (kcal/mol): -1711.3996481191