Molecule SMILES: C(N1CC1)C12CC1CC2
Rotational constants A, B, C (GHz): 3.59959, 1.09729, 1.02911
Dipole moment mu (Debye): 1.1914
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1272.4601
Zero-point vibrational energy (Hartree): 0.195207
Internal energy at 0 K (Hartree): -367.14479
Internal energy at 298.15 K (Hartree): -367.136272
Enthalpy at 298.15 K (Hartree): -367.135328
Free energy at 298.15 K (Hartree): -367.178319
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -2060.240058836
Atomization energy at 298.15 K (kcal/mol): -2074.4481176141
Atomization enthalpy at 298.15 K (kcal/mol): -2086.896013647
Atomization free energy at 298.15 K (kcal/mol): -1911.916384015