Molecule SMILES: CCCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.29637, 0.96367, 0.92169
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1390.095
Zero-point vibrational energy (Hartree): 0.194983
Internal energy at 0 K (Hartree): -367.167042
Internal energy at 298.15 K (Hartree): -367.158458
Enthalpy at 298.15 K (Hartree): -367.157513
Free energy at 298.15 K (Hartree): -367.200731
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -2074.203389104
Atomization energy at 298.15 K (kcal/mol): -2088.3700322881
Atomization enthalpy at 298.15 K (kcal/mol): -2100.817300812
Atomization free energy at 298.15 K (kcal/mol): -1925.9801157231