Molecule SMILES: CC1(C)N2CC2C11NC1
Rotational constants A, B, C (GHz): 2.12542, 1.8132, 1.43693
Dipole moment mu (Debye): 1.4003
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1050.2755
Zero-point vibrational energy (Hartree): 0.182011
Internal energy at 0 K (Hartree): -383.20252
Internal energy at 298.15 K (Hartree): -383.193718
Enthalpy at 298.15 K (Hartree): -383.192774
Free energy at 298.15 K (Hartree): -383.235234
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -1947.861982062
Atomization energy at 298.15 K (kcal/mol): -1961.0026480311
Atomization enthalpy at 298.15 K (kcal/mol): -1972.857548059
Atomization free energy at 298.15 K (kcal/mol): -1805.404261373