Molecule SMILES: O=CC1C2CC(C=O)N12
Rotational constants A, B, C (GHz): 2.3383, 1.8739, 1.44995
Dipole moment mu (Debye): 3.9695
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 942.3823
Zero-point vibrational energy (Hartree): 0.122731
Internal energy at 0 K (Hartree): -437.84087
Internal energy at 298.15 K (Hartree): -437.832906
Enthalpy at 298.15 K (Hartree): -437.831962
Free energy at 298.15 K (Hartree): -437.873482
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1597.2036777721
Atomization energy at 298.15 K (kcal/mol): -1606.426805054
Atomization enthalpy at 298.15 K (kcal/mol): -1615.316725057
Atomization free energy at 298.15 K (kcal/mol): -1487.9054151701