Molecule SMILES: CC12CCN3C1C=CC23
Rotational constants A, B, C (GHz): 2.63142, 2.09825, 1.52887
Dipole moment mu (Debye): 1.5177
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 941.2844
Zero-point vibrational energy (Hartree): 0.173376
Internal energy at 0 K (Hartree): -365.974475
Internal energy at 298.15 K (Hartree): -365.967457
Enthalpy at 298.15 K (Hartree): -365.966512
Free energy at 298.15 K (Hartree): -366.0052
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -1953.708483415
Atomization energy at 298.15 K (kcal/mol): -1967.0807002051
Atomization enthalpy at 298.15 K (kcal/mol): -1978.341976719
Atomization free energy at 298.15 K (kcal/mol): -1816.9962351301