Molecule SMILES: CCC1CN1C1(C)CC1
Rotational constants A, B, C (GHz): 2.52137, 1.20586, 0.976
Dipole moment mu (Debye): 1.0673
Isotropic polarizability alpha (Bohr^3): 90.28
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1364.2618
Zero-point vibrational energy (Hartree): 0.215924
Internal energy at 0 K (Hartree): -368.364846
Internal energy at 298.15 K (Hartree): -368.354828
Enthalpy at 298.15 K (Hartree): -368.353884
Free energy at 298.15 K (Hartree): -368.399415
Heat capacity at 298.15 K (cal/mol K): 38.639
Atomization energy at 0 K (kcal/mol): -2197.984559426
Atomization energy at 298.15 K (kcal/mol): -2213.0284601921
Atomization enthalpy at 298.15 K (kcal/mol): -2226.662348235
Atomization free energy at 298.15 K (kcal/mol): -2036.942532193