Molecule SMILES: CC1C(C)C1(C)N1CC1
Rotational constants A, B, C (GHz): 2.62459, 1.14959, 1.02939
Dipole moment mu (Debye): 0.9978
Isotropic polarizability alpha (Bohr^3): 90.76
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1347.4899
Zero-point vibrational energy (Hartree): 0.215247
Internal energy at 0 K (Hartree): -368.371728
Internal energy at 298.15 K (Hartree): -368.361169
Enthalpy at 298.15 K (Hartree): -368.360225
Free energy at 298.15 K (Hartree): -368.407435
Heat capacity at 298.15 K (cal/mol K): 39.379
Atomization energy at 0 K (kcal/mol): -2202.3030763641
Atomization energy at 298.15 K (kcal/mol): -2217.0074947611
Atomization enthalpy at 298.15 K (kcal/mol): -2230.641382804
Atomization free energy at 298.15 K (kcal/mol): -2041.9751543731