Molecule SMILES: CC1C2C(O)CC(=O)N12
Rotational constants A, B, C (GHz): 2.20165, 1.78208, 1.38476
Dipole moment mu (Debye): 3.916
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1006.8937
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -439.089037
Internal energy at 298.15 K (Hartree): -439.080641
Enthalpy at 298.15 K (Hartree): -439.079697
Free energy at 298.15 K (Hartree): -439.122163
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1752.5880838611
Atomization energy at 298.15 K (kcal/mol): -1763.3172327431
Atomization enthalpy at 298.15 K (kcal/mol): -1773.3931447561
Atomization free energy at 298.15 K (kcal/mol): -1630.241399113