Molecule SMILES: C1CC23C=CC4N2CC134
Rotational constants A, B, C (GHz): 2.8948, 2.21527, 1.70509
Dipole moment mu (Debye): 1.9041
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 855.464
Zero-point vibrational energy (Hartree): 0.149059
Internal energy at 0 K (Hartree): -364.65604
Internal energy at 298.15 K (Hartree): -364.649691
Enthalpy at 298.15 K (Hartree): -364.648746
Free energy at 298.15 K (Hartree): -364.686097
Heat capacity at 298.15 K (cal/mol K): 27.882
Atomization energy at 0 K (kcal/mol): -1754.2302749141
Atomization energy at 298.15 K (kcal/mol): -1766.2451897371
Atomization enthalpy at 298.15 K (kcal/mol): -1776.320474241
Atomization free energy at 298.15 K (kcal/mol): -1630.4698123891