Molecule SMILES: CCC1(C)CN2CC12
Rotational constants A, B, C (GHz): 3.46697, 1.60767, 1.43409
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 997.573
Zero-point vibrational energy (Hartree): 0.188709
Internal energy at 0 K (Hartree): -329.086108
Internal energy at 298.15 K (Hartree): -329.077803
Enthalpy at 298.15 K (Hartree): -329.076859
Free energy at 298.15 K (Hartree): -329.118364
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1927.2646266461
Atomization energy at 298.15 K (kcal/mol): -1940.7171645881
Atomization enthalpy at 298.15 K (kcal/mol): -1952.572692125
Atomization free energy at 298.15 K (kcal/mol): -1787.2692512731