Molecule SMILES: CC12CC(NC1=O)C2O
Rotational constants A, B, C (GHz): 2.0168, 1.84403, 1.68625
Dipole moment mu (Debye): 4.7867
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 961.5145
Zero-point vibrational energy (Hartree): 0.148012
Internal energy at 0 K (Hartree): -439.09942
Internal energy at 298.15 K (Hartree): -439.091164
Enthalpy at 298.15 K (Hartree): -439.09022
Free energy at 298.15 K (Hartree): -439.131752
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1759.1035098081
Atomization energy at 298.15 K (kcal/mol): -1769.92050995
Atomization enthalpy at 298.15 K (kcal/mol): -1779.996421963
Atomization free energy at 298.15 K (kcal/mol): -1636.258582914