Molecule SMILES: CC1=CCc2c1nco2
Rotational constants A, B, C (GHz): 3.15956, 1.64821, 1.09785
Dipole moment mu (Debye): 1.6454
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1058.3984
Zero-point vibrational energy (Hartree): 0.126043
Internal energy at 0 K (Hartree): -400.786499
Internal energy at 298.15 K (Hartree): -400.77929
Enthalpy at 298.15 K (Hartree): -400.778346
Free energy at 298.15 K (Hartree): -400.818082
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1699.7612386961
Atomization energy at 298.15 K (kcal/mol): -1709.4587627821
Atomization enthalpy at 298.15 K (kcal/mol): -1718.348682785
Atomization free energy at 298.15 K (kcal/mol): -1590.0732930051