Molecule SMILES: CC12CC3N1C2(C)C3=O
Rotational constants A, B, C (GHz): 2.65427, 1.79718, 1.26453
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1023.3693
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -401.92555
Internal energy at 298.15 K (Hartree): -401.917101
Enthalpy at 298.15 K (Hartree): -401.916157
Free energy at 298.15 K (Hartree): -401.958441
Heat capacity at 298.15 K (cal/mol K): 31.774
Atomization energy at 0 K (kcal/mol): -1786.674372741
Atomization energy at 298.15 K (kcal/mol): -1797.3708911551
Atomization enthalpy at 298.15 K (kcal/mol): -1807.446803168
Atomization free energy at 298.15 K (kcal/mol): -1664.43624705