Molecule SMILES: CCCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.38978, 0.94127, 0.90559
Dipole moment mu (Debye): 1.9852
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1405.6744
Zero-point vibrational energy (Hartree): 0.194867
Internal energy at 0 K (Hartree): -367.152584
Internal energy at 298.15 K (Hartree): -367.144035
Enthalpy at 298.15 K (Hartree): -367.143091
Free energy at 298.15 K (Hartree): -367.186137
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -2065.1308639821
Atomization energy at 298.15 K (kcal/mol): -2079.3194699811
Atomization enthalpy at 298.15 K (kcal/mol): -2091.767366014
Atomization free energy at 298.15 K (kcal/mol): -1916.822249377