Molecule SMILES: CC12CC(N)(C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.7912, 1.62754, 1.23776
Dipole moment mu (Debye): 3.2087
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1042.6756
Zero-point vibrational energy (Hartree): 0.147857
Internal energy at 0 K (Hartree): -439.109515
Internal energy at 298.15 K (Hartree): -439.101181
Enthalpy at 298.15 K (Hartree): -439.100237
Free energy at 298.15 K (Hartree): -439.142319
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1765.438213163
Atomization energy at 298.15 K (kcal/mol): -1776.2062676031
Atomization enthalpy at 298.15 K (kcal/mol): -1786.282179616
Atomization free energy at 298.15 K (kcal/mol): -1642.889470517