Molecule SMILES: CC1CC(C1)N1CC1
Rotational constants A, B, C (GHz): 5.48175, 1.12728, 1.05478
Dipole moment mu (Debye): 0.9486
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1206.959
Zero-point vibrational energy (Hartree): 0.188947
Internal energy at 0 K (Hartree): -329.087525
Internal energy at 298.15 K (Hartree): -329.079249
Enthalpy at 298.15 K (Hartree): -329.078305
Free energy at 298.15 K (Hartree): -329.120444
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1928.1538068991
Atomization energy at 298.15 K (kcal/mol): -1941.6245426021
Atomization enthalpy at 298.15 K (kcal/mol): -1953.480070139
Atomization free energy at 298.15 K (kcal/mol): -1788.5744699931