Molecule SMILES: C1CC1N1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.67518, 1.26882, 1.15502
Dipole moment mu (Debye): 0.9389
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1142.2616
Zero-point vibrational energy (Hartree): 0.170978
Internal energy at 0 K (Hartree): -365.890194
Internal energy at 298.15 K (Hartree): -365.882454
Enthalpy at 298.15 K (Hartree): -365.881509
Free energy at 298.15 K (Hartree): -365.922798
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1900.821397386
Atomization energy at 298.15 K (kcal/mol): -1913.740552678
Atomization enthalpy at 298.15 K (kcal/mol): -1925.001829192
Atomization free energy at 298.15 K (kcal/mol): -1765.288238512