Molecule SMILES: CC1=CCC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.24064, 0.94251, 0.8054
Dipole moment mu (Debye): 0.9679
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1480.845
Zero-point vibrational energy (Hartree): 0.194657
Internal energy at 0 K (Hartree): -367.20129
Internal energy at 298.15 K (Hartree): -367.192357
Enthalpy at 298.15 K (Hartree): -367.191413
Free energy at 298.15 K (Hartree): -367.235238
Heat capacity at 298.15 K (cal/mol K): 34.143
Atomization energy at 0 K (kcal/mol): -2095.694317336
Atomization energy at 298.15 K (kcal/mol): -2109.6419598791
Atomization enthalpy at 298.15 K (kcal/mol): -2122.089855912
Atomization free energy at 298.15 K (kcal/mol): -1947.6335687861