Molecule SMILES: CCC1(C)CCN2CC12
Rotational constants A, B, C (GHz): 2.77903, 1.24716, 1.17739
Dipole moment mu (Debye): 1.5326
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1232.0128
Zero-point vibrational energy (Hartree): 0.218501
Internal energy at 0 K (Hartree): -368.40563
Internal energy at 298.15 K (Hartree): -368.396475
Enthalpy at 298.15 K (Hartree): -368.395531
Free energy at 298.15 K (Hartree): -368.438896
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -2223.576886482
Atomization energy at 298.15 K (kcal/mol): -2239.1623275151
Atomization enthalpy at 298.15 K (kcal/mol): -2252.796215558
Atomization free energy at 298.15 K (kcal/mol): -2061.7172150221