Molecule SMILES: CC1N2C3CC1(C)C23C
Rotational constants A, B, C (GHz): 2.27643, 1.6703, 1.39926
Dipole moment mu (Debye): 1.7416
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1097.2192
Zero-point vibrational energy (Hartree): 0.193346
Internal energy at 0 K (Hartree): -367.167931
Internal energy at 298.15 K (Hartree): -367.158827
Enthalpy at 298.15 K (Hartree): -367.157883
Free energy at 298.15 K (Hartree): -367.200933
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -2074.761244605
Atomization energy at 298.15 K (kcal/mol): -2088.601583109
Atomization enthalpy at 298.15 K (kcal/mol): -2101.049479142
Atomization free energy at 298.15 K (kcal/mol): -1926.106872541