Molecule SMILES: O=CC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.65453, 1.41769, 1.37905
Dipole moment mu (Debye): 0.8871
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 937.788
Zero-point vibrational energy (Hartree): 0.125168
Internal energy at 0 K (Hartree): -400.6602
Internal energy at 298.15 K (Hartree): -400.653692
Enthalpy at 298.15 K (Hartree): -400.652748
Free energy at 298.15 K (Hartree): -400.691408
Heat capacity at 298.15 K (cal/mol K): 25.657
Atomization energy at 0 K (kcal/mol): -1620.507479505
Atomization energy at 298.15 K (kcal/mol): -1630.6448874
Atomization enthalpy at 298.15 K (kcal/mol): -1639.534807403
Atomization free energy at 298.15 K (kcal/mol): -1510.5842179391