Molecule SMILES: CCC12CCC1N1CC21
Rotational constants A, B, C (GHz): 2.51315, 1.60316, 1.27441
Dipole moment mu (Debye): 1.6597
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1113.0709
Zero-point vibrational energy (Hartree): 0.195033
Internal energy at 0 K (Hartree): -367.146028
Internal energy at 298.15 K (Hartree): -367.137741
Enthalpy at 298.15 K (Hartree): -367.136797
Free energy at 298.15 K (Hartree): -367.178536
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -2061.0169149781
Atomization energy at 298.15 K (kcal/mol): -2075.3699283351
Atomization enthalpy at 298.15 K (kcal/mol): -2087.817824368
Atomization free energy at 298.15 K (kcal/mol): -1912.0525534681