Molecule SMILES: CN1C2CC1C1(C)NC21
Rotational constants A, B, C (GHz): 2.679, 1.73448, 1.46799
Dipole moment mu (Debye): 2.0965
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1015.4024
Zero-point vibrational energy (Hartree): 0.183692
Internal energy at 0 K (Hartree): -383.195168
Internal energy at 298.15 K (Hartree): -383.187047
Enthalpy at 298.15 K (Hartree): -383.186103
Free energy at 298.15 K (Hartree): -383.227472
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1943.2485358941
Atomization energy at 298.15 K (kcal/mol): -1956.8165354921
Atomization enthalpy at 298.15 K (kcal/mol): -1968.67143552
Atomization free energy at 298.15 K (kcal/mol): -1800.533536515