Molecule SMILES: CC12CCN3C1CC23
Rotational constants A, B, C (GHz): 3.10167, 2.75337, 1.79877
Dipole moment mu (Debye): 1.5931
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 798.2364
Zero-point vibrational energy (Hartree): 0.167768
Internal energy at 0 K (Hartree): -327.875043
Internal energy at 298.15 K (Hartree): -327.868488
Enthalpy at 298.15 K (Hartree): -327.867544
Free energy at 298.15 K (Hartree): -327.905189
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1795.162059475
Atomization energy at 298.15 K (kcal/mol): -1807.9356326791
Atomization enthalpy at 298.15 K (kcal/mol): -1818.605168206
Atomization free energy at 298.15 K (kcal/mol): -1667.2136018841