Molecule SMILES: CC(C)CC(C)N1CC1
Rotational constants A, B, C (GHz): 2.36085, 0.99271, 0.83899
Dipole moment mu (Debye): 0.9443
Isotropic polarizability alpha (Bohr^3): 93.34
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1571.4832
Zero-point vibrational energy (Hartree): 0.238717
Internal energy at 0 K (Hartree): -369.594136
Internal energy at 298.15 K (Hartree): -369.583138
Enthalpy at 298.15 K (Hartree): -369.582194
Free energy at 298.15 K (Hartree): -369.630167
Heat capacity at 298.15 K (cal/mol K): 41.142
Atomization energy at 0 K (kcal/mol): -2341.5234781221
Atomization energy at 298.15 K (kcal/mol): -2357.7295255561
Atomization enthalpy at 298.15 K (kcal/mol): -2372.549405609
Atomization free energy at 298.15 K (kcal/mol): -2168.027907275