Molecule SMILES: CC1(C)C2CC1N1CC21
Rotational constants A, B, C (GHz): 2.73638, 1.79573, 1.40459
Dipole moment mu (Debye): 1.4999
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1024.2474
Zero-point vibrational energy (Hartree): 0.196238
Internal energy at 0 K (Hartree): -367.139846
Internal energy at 298.15 K (Hartree): -367.132049
Enthalpy at 298.15 K (Hartree): -367.131105
Free energy at 298.15 K (Hartree): -367.171505
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -2057.13765434
Atomization energy at 298.15 K (kcal/mol): -2071.7981471071
Atomization enthalpy at 298.15 K (kcal/mol): -2084.24604314
Atomization free energy at 298.15 K (kcal/mol): -1907.6405376891