Molecule SMILES: O=CC12CN(C1)CCN2
Rotational constants A, B, C (GHz): 3.40141, 1.38887, 1.18407
Dipole moment mu (Debye): 2.8218
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1074.242
Zero-point vibrational energy (Hartree): 0.161578
Internal energy at 0 K (Hartree): -419.167359
Internal energy at 298.15 K (Hartree): -419.15964
Enthalpy at 298.15 K (Hartree): -419.158696
Free energy at 298.15 K (Hartree): -419.199731
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1789.464905264
Atomization energy at 298.15 K (kcal/mol): -1801.5074304831
Atomization enthalpy at 298.15 K (kcal/mol): -1812.176338501
Atomization free energy at 298.15 K (kcal/mol): -1659.907514597