Molecule SMILES: CC12CC3(C)C4C1C2N34
Rotational constants A, B, C (GHz): 3.5864, 1.57524, 1.31877
Dipole moment mu (Debye): 1.7761
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1035.4913
Zero-point vibrational energy (Hartree): 0.171614
Internal energy at 0 K (Hartree): -365.969326
Internal energy at 298.15 K (Hartree): -365.961651
Enthalpy at 298.15 K (Hartree): -365.960706
Free energy at 298.15 K (Hartree): -366.000772
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1950.4774395741
Atomization energy at 298.15 K (kcal/mol): -1963.4373829511
Atomization enthalpy at 298.15 K (kcal/mol): -1974.698659465
Atomization free energy at 298.15 K (kcal/mol): -1814.2176252781