Molecule SMILES: CC12CC3=CC(=O)N1C23
Rotational constants A, B, C (GHz): 3.16439, 1.67147, 1.32266
Dipole moment mu (Debye): 4.6403
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 968.3882
Zero-point vibrational energy (Hartree): 0.123176
Internal energy at 0 K (Hartree): -400.655858
Internal energy at 298.15 K (Hartree): -400.648509
Enthalpy at 298.15 K (Hartree): -400.647565
Free energy at 298.15 K (Hartree): -400.687374
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1617.7828354271
Atomization energy at 298.15 K (kcal/mol): -1627.3925082531
Atomization enthalpy at 298.15 K (kcal/mol): -1636.282428256
Atomization free energy at 298.15 K (kcal/mol): -1508.052846633