Molecule SMILES: CN1CC1C1CC=CC1
Rotational constants A, B, C (GHz): 3.63049, 1.03298, 0.87741
Dipole moment mu (Debye): 1.1582
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1381.9043
Zero-point vibrational energy (Hartree): 0.195
Internal energy at 0 K (Hartree): -367.19065
Internal energy at 298.15 K (Hartree): -367.181788
Enthalpy at 298.15 K (Hartree): -367.180844
Free energy at 298.15 K (Hartree): -367.224654
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -2089.017621576
Atomization energy at 298.15 K (kcal/mol): -2103.009817258
Atomization enthalpy at 298.15 K (kcal/mol): -2115.457713291
Atomization free energy at 298.15 K (kcal/mol): -1940.99201353