Molecule SMILES: CC12NC1C1(CC1)C=C2
Rotational constants A, B, C (GHz): 3.53164, 1.30591, 1.17961
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1140.782
Zero-point vibrational energy (Hartree): 0.171673
Internal energy at 0 K (Hartree): -365.98549
Internal energy at 298.15 K (Hartree): -365.977472
Enthalpy at 298.15 K (Hartree): -365.976528
Free energy at 298.15 K (Hartree): -366.017519
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -1960.62049505
Atomization energy at 298.15 K (kcal/mol): -1973.36520284
Atomization enthalpy at 298.15 K (kcal/mol): -1984.627106863
Atomization free energy at 298.15 K (kcal/mol): -1824.726518501