Molecule SMILES: CCC12CC3N1C3(C)C2
Rotational constants A, B, C (GHz): 3.70719, 1.18858, 1.07788
Dipole moment mu (Debye): 1.5658
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1245.2931
Zero-point vibrational energy (Hartree): 0.194199
Internal energy at 0 K (Hartree): -367.176346
Internal energy at 298.15 K (Hartree): -367.167523
Enthalpy at 298.15 K (Hartree): -367.166579
Free energy at 298.15 K (Hartree): -367.209492
Heat capacity at 298.15 K (cal/mol K): 34.484
Atomization energy at 0 K (kcal/mol): -2080.0417328401
Atomization energy at 298.15 K (kcal/mol): -2094.0584013731
Atomization enthalpy at 298.15 K (kcal/mol): -2106.506297406
Atomization free energy at 298.15 K (kcal/mol): -1931.4777220721