Molecule SMILES: O=CCC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.13781, 1.14308, 0.9694
Dipole moment mu (Debye): 4.3875
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1201.8921
Zero-point vibrational energy (Hartree): 0.122702
Internal energy at 0 K (Hartree): -437.867672
Internal energy at 298.15 K (Hartree): -437.85943
Enthalpy at 298.15 K (Hartree): -437.858485
Free energy at 298.15 K (Hartree): -437.90185
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1614.0221739901
Atomization energy at 298.15 K (kcal/mol): -1623.07085377
Atomization enthalpy at 298.15 K (kcal/mol): -1631.960146264
Atomization free energy at 298.15 K (kcal/mol): -1505.7065904821