Molecule SMILES: CC1C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.71306, 2.23924, 1.4476
Dipole moment mu (Debye): 4.8323
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 886.8389
Zero-point vibrational energy (Hartree): 0.142949
Internal energy at 0 K (Hartree): -401.046405
Internal energy at 298.15 K (Hartree): -401.038378
Enthalpy at 298.15 K (Hartree): -401.037433
Free energy at 298.15 K (Hartree): -401.078648
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1629.6841711211
Atomization energy at 298.15 K (kcal/mol): -1639.755690571
Atomization enthalpy at 298.15 K (kcal/mol): -1649.238606579
Atomization free energy at 298.15 K (kcal/mol): -1515.910514331