Molecule SMILES: CCN1CC1C1(C)CN1
Rotational constants A, B, C (GHz): 2.93883, 1.00497, 0.96059
Dipole moment mu (Debye): 0.863
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1402.068
Zero-point vibrational energy (Hartree): 0.204894
Internal energy at 0 K (Hartree): -384.412359
Internal energy at 298.15 K (Hartree): -384.402407
Enthalpy at 298.15 K (Hartree): -384.401462
Free energy at 298.15 K (Hartree): -384.447593
Heat capacity at 298.15 K (cal/mol K): 37.389
Atomization energy at 0 K (kcal/mol): -2079.195223199
Atomization energy at 298.15 K (kcal/mol): -2093.391359306
Atomization enthalpy at 298.15 K (kcal/mol): -2106.431623835
Atomization free energy at 298.15 K (kcal/mol): -1924.947863418