Molecule SMILES: CCCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.73207, 0.93298, 0.88007
Dipole moment mu (Debye): 1.5594
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1432.8963
Zero-point vibrational energy (Hartree): 0.195219
Internal energy at 0 K (Hartree): -367.166469
Internal energy at 298.15 K (Hartree): -367.157889
Enthalpy at 298.15 K (Hartree): -367.156945
Free energy at 298.15 K (Hartree): -367.200134
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -2073.8438264471
Atomization energy at 298.15 K (kcal/mol): -2088.0129796671
Atomization enthalpy at 298.15 K (kcal/mol): -2100.4608757
Atomization free energy at 298.15 K (kcal/mol): -1925.6054928501