Molecule SMILES: O=CC1CC2CN2C1=O
Rotational constants A, B, C (GHz): 2.41605, 1.68148, 1.26717
Dipole moment mu (Debye): 2.676
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1006.6591
Zero-point vibrational energy (Hartree): 0.124415
Internal energy at 0 K (Hartree): -437.900284
Internal energy at 298.15 K (Hartree): -437.892592
Enthalpy at 298.15 K (Hartree): -437.891647
Free energy at 298.15 K (Hartree): -437.93331
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1634.4864974981
Atomization energy at 298.15 K (kcal/mol): -1643.8803072281
Atomization enthalpy at 298.15 K (kcal/mol): -1652.769599722
Atomization free energy at 298.15 K (kcal/mol): -1525.4480236221