Molecule SMILES: CC12CN3C1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.15797, 1.5523, 1.21735
Dipole moment mu (Debye): 1.9052
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1083.22
Zero-point vibrational energy (Hartree): 0.17076
Internal energy at 0 K (Hartree): -365.897508
Internal energy at 298.15 K (Hartree): -365.889725
Enthalpy at 298.15 K (Hartree): -365.888781
Free energy at 298.15 K (Hartree): -365.92933
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1905.410998212
Atomization energy at 298.15 K (kcal/mol): -1918.303170617
Atomization enthalpy at 298.15 K (kcal/mol): -1929.56507464
Atomization free energy at 298.15 K (kcal/mol): -1769.3871273