Molecule SMILES: CC1C(CO)N1C=O
Rotational constants A, B, C (GHz): 2.72416, 1.68374, 1.27065
Dipole moment mu (Debye): 4.2572
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 999.0252
Zero-point vibrational energy (Hartree): 0.140473
Internal energy at 0 K (Hartree): -400.985887
Internal energy at 298.15 K (Hartree): -400.977003
Enthalpy at 298.15 K (Hartree): -400.976059
Free energy at 298.15 K (Hartree): -401.019522
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1591.7085814591
Atomization energy at 298.15 K (kcal/mol): -1601.2423256961
Atomization enthalpy at 298.15 K (kcal/mol): -1610.725869213
Atomization free energy at 298.15 K (kcal/mol): -1478.808417197