Molecule SMILES: CC(CC1CC1)N1CC1
Rotational constants A, B, C (GHz): 3.11443, 0.87334, 0.79019
Dipole moment mu (Debye): 1.1486
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1594.4829
Zero-point vibrational energy (Hartree): 0.216833
Internal energy at 0 K (Hartree): -368.367325
Internal energy at 298.15 K (Hartree): -368.35741
Enthalpy at 298.15 K (Hartree): -368.356466
Free energy at 298.15 K (Hartree): -368.403016
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -2199.5401542371
Atomization energy at 298.15 K (kcal/mol): -2214.6486884301
Atomization enthalpy at 298.15 K (kcal/mol): -2228.282576473
Atomization free energy at 298.15 K (kcal/mol): -2039.2021921021