Molecule SMILES: CC12CC(CO1)NC2=O
Rotational constants A, B, C (GHz): 2.37385, 2.00063, 1.50753
Dipole moment mu (Debye): 4.0431
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 942.5631
Zero-point vibrational energy (Hartree): 0.149521
Internal energy at 0 K (Hartree): -439.129841
Internal energy at 298.15 K (Hartree): -439.122352
Enthalpy at 298.15 K (Hartree): -439.121408
Free energy at 298.15 K (Hartree): -439.16134
Heat capacity at 298.15 K (cal/mol K): 30.038
Atomization energy at 0 K (kcal/mol): -1778.1929610971
Atomization energy at 298.15 K (kcal/mol): -1789.491260642
Atomization enthalpy at 298.15 K (kcal/mol): -1799.567172655
Atomization free energy at 298.15 K (kcal/mol): -1654.8253192061