Molecule SMILES: CCN1CC1(C)CC
Rotational constants A, B, C (GHz): 4.34264, 1.09347, 1.01271
Dipole moment mu (Debye): 1.0414
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1307.7609
Zero-point vibrational energy (Hartree): 0.209836
Internal energy at 0 K (Hartree): -330.311445
Internal energy at 298.15 K (Hartree): -330.30141
Enthalpy at 298.15 K (Hartree): -330.300466
Free energy at 298.15 K (Hartree): -330.346143
Heat capacity at 298.15 K (cal/mol K): 36.815
Atomization energy at 0 K (kcal/mol): -2068.323002265
Atomization energy at 298.15 K (kcal/mol): -2082.467055125
Atomization enthalpy at 298.15 K (kcal/mol): -2095.508574672
Atomization free energy at 298.15 K (kcal/mol): -1916.489042098