Molecule SMILES: CC12CC3C1N3CC2
Rotational constants A, B, C (GHz): 3.41274, 2.36643, 1.89976
Dipole moment mu (Debye): 1.5208
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 795.4625
Zero-point vibrational energy (Hartree): 0.16768
Internal energy at 0 K (Hartree): -327.899032
Internal energy at 298.15 K (Hartree): -327.892381
Enthalpy at 298.15 K (Hartree): -327.891436
Free energy at 298.15 K (Hartree): -327.929244
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1810.215372876
Atomization energy at 298.15 K (kcal/mol): -1822.9287052161
Atomization enthalpy at 298.15 K (kcal/mol): -1833.597613234
Atomization free energy at 298.15 K (kcal/mol): -1682.308330879