Molecule SMILES: CC1(O)CNC=CC1=O
Rotational constants A, B, C (GHz): 2.33084, 1.7728, 1.26238
Dipole moment mu (Debye): 4.3311
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1036.4093
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -439.122947
Internal energy at 298.15 K (Hartree): -439.114266
Enthalpy at 298.15 K (Hartree): -439.113322
Free energy at 298.15 K (Hartree): -439.155785
Heat capacity at 298.15 K (cal/mol K): 33.369
Atomization energy at 0 K (kcal/mol): -1773.8669140511
Atomization energy at 298.15 K (kcal/mol): -1784.4172228681
Atomization enthalpy at 298.15 K (kcal/mol): -1794.493134881
Atomization free energy at 298.15 K (kcal/mol): -1651.339506711