Molecule SMILES: CCC12CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.35016, 1.35685, 1.31786
Dipole moment mu (Debye): 1.5419
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1110.8973
Zero-point vibrational energy (Hartree): 0.197405
Internal energy at 0 K (Hartree): -367.223599
Internal energy at 298.15 K (Hartree): -367.215886
Enthalpy at 298.15 K (Hartree): -367.214941
Free energy at 298.15 K (Hartree): -367.255744
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -2109.693415617
Atomization energy at 298.15 K (kcal/mol): -2124.4066191401
Atomization enthalpy at 298.15 K (kcal/mol): -2136.853887664
Atomization free energy at 298.15 K (kcal/mol): -1960.5012683401