Molecule SMILES: ON=C1CNC(C1)C=O
Rotational constants A, B, C (GHz): 4.90052, 0.87907, 0.79375
Dipole moment mu (Debye): 1.9704
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1386.7586
Zero-point vibrational energy (Hartree): 0.135528
Internal energy at 0 K (Hartree): -455.109436
Internal energy at 298.15 K (Hartree): -455.100739
Enthalpy at 298.15 K (Hartree): -455.099795
Free energy at 298.15 K (Hartree): -455.143532
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1616.784468608
Atomization energy at 298.15 K (kcal/mol): -1626.435557028
Atomization enthalpy at 298.15 K (kcal/mol): -1635.918473036
Atomization free energy at 298.15 K (kcal/mol): -1501.423841557