Molecule SMILES: CN1CC1(C)CC1CC1
Rotational constants A, B, C (GHz): 2.74054, 1.042, 0.95806
Dipole moment mu (Debye): 1.1951
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1413.6903
Zero-point vibrational energy (Hartree): 0.216099
Internal energy at 0 K (Hartree): -368.372995
Internal energy at 298.15 K (Hartree): -368.362833
Enthalpy at 298.15 K (Hartree): -368.361888
Free energy at 298.15 K (Hartree): -368.408259
Heat capacity at 298.15 K (cal/mol K): 38.342
Atomization energy at 0 K (kcal/mol): -2203.098130267
Atomization energy at 298.15 K (kcal/mol): -2218.0516697371
Atomization enthalpy at 298.15 K (kcal/mol): -2231.684930271
Atomization free energy at 298.15 K (kcal/mol): -2042.492221789