Molecule SMILES: C1CC12CCN2C(=O)N
Rotational constants A, B, C (GHz): 2.59546, 1.53834, 1.06473
Dipole moment mu (Debye): 3.7122
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1148.686
Zero-point vibrational energy (Hartree): 0.159876
Internal energy at 0 K (Hartree): -419.217763
Internal energy at 298.15 K (Hartree): -419.208982
Enthalpy at 298.15 K (Hartree): -419.208038
Free energy at 298.15 K (Hartree): -419.251377
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1821.0938689
Atomization energy at 298.15 K (kcal/mol): -1832.469979561
Atomization enthalpy at 298.15 K (kcal/mol): -1843.138887579
Atomization free energy at 298.15 K (kcal/mol): -1692.315844411