Molecule SMILES: COCC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.36475, 0.98043, 0.90589
Dipole moment mu (Debye): 3.3276
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1347.0379
Zero-point vibrational energy (Hartree): 0.146474
Internal energy at 0 K (Hartree): -439.046566
Internal energy at 298.15 K (Hartree): -439.037797
Enthalpy at 298.15 K (Hartree): -439.036853
Free energy at 298.15 K (Hartree): -439.081044
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1725.9371491221
Atomization energy at 298.15 K (kcal/mol): -1736.4322371471
Atomization enthalpy at 298.15 K (kcal/mol): -1746.50814916
Atomization free energy at 298.15 K (kcal/mol): -1604.4388565421