Molecule SMILES: CC12CC(CO)(N1)C2=O
Rotational constants A, B, C (GHz): 3.05415, 1.27491, 1.08033
Dipole moment mu (Debye): 2.9044
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1167.4825
Zero-point vibrational energy (Hartree): 0.146172
Internal energy at 0 K (Hartree): -439.028616
Internal energy at 298.15 K (Hartree): -439.019589
Enthalpy at 298.15 K (Hartree): -439.018645
Free energy at 298.15 K (Hartree): -439.062529
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1714.6733625721
Atomization energy at 298.15 K (kcal/mol): -1725.0065532751
Atomization enthalpy at 298.15 K (kcal/mol): -1735.082465288
Atomization free energy at 298.15 K (kcal/mol): -1592.820527407