Molecule SMILES: CC1C(C)C1CN1CC1
Rotational constants A, B, C (GHz): 2.89825, 0.96733, 0.85774
Dipole moment mu (Debye): 1.0449
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1494.6906
Zero-point vibrational energy (Hartree): 0.216592
Internal energy at 0 K (Hartree): -368.368181
Internal energy at 298.15 K (Hartree): -368.357998
Enthalpy at 298.15 K (Hartree): -368.357054
Free energy at 298.15 K (Hartree): -368.403728
Heat capacity at 298.15 K (cal/mol K): 37.864
Atomization energy at 0 K (kcal/mol): -2200.0773019411
Atomization energy at 298.15 K (kcal/mol): -2215.0176637221
Atomization enthalpy at 298.15 K (kcal/mol): -2228.651551765
Atomization free energy at 298.15 K (kcal/mol): -2039.6489785101