Molecule SMILES: CCC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.63581, 0.7593, 0.7145
Dipole moment mu (Debye): 0.9759
Isotropic polarizability alpha (Bohr^3): 91.08
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1704.4052
Zero-point vibrational energy (Hartree): 0.217298
Internal energy at 0 K (Hartree): -368.375968
Internal energy at 298.15 K (Hartree): -368.366335
Enthalpy at 298.15 K (Hartree): -368.365391
Free energy at 298.15 K (Hartree): -368.411006
Heat capacity at 298.15 K (cal/mol K): 36.377
Atomization energy at 0 K (kcal/mol): -2204.9637145241
Atomization energy at 298.15 K (kcal/mol): -2220.2492062551
Atomization enthalpy at 298.15 K (kcal/mol): -2233.883094298
Atomization free energy at 298.15 K (kcal/mol): -2044.2159890121