Molecule SMILES: CC1N2C3CC1(C)C23
Rotational constants A, B, C (GHz): 2.68243, 2.5494, 1.86232
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 829.3136
Zero-point vibrational energy (Hartree): 0.16573
Internal energy at 0 K (Hartree): -327.869677
Internal energy at 298.15 K (Hartree): -327.862286
Enthalpy at 298.15 K (Hartree): -327.861342
Free energy at 298.15 K (Hartree): -327.900728
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1791.794846181
Atomization energy at 298.15 K (kcal/mol): -1804.043821861
Atomization enthalpy at 298.15 K (kcal/mol): -1814.713357388
Atomization free energy at 298.15 K (kcal/mol): -1664.414284235