Molecule SMILES: CC1C(CC=O)NC1=O
Rotational constants A, B, C (GHz): 3.01221, 0.98376, 0.82219
Dipole moment mu (Debye): 3.838
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1389.5011
Zero-point vibrational energy (Hartree): 0.14568
Internal energy at 0 K (Hartree): -439.118729
Internal energy at 298.15 K (Hartree): -439.109207
Enthalpy at 298.15 K (Hartree): -439.108263
Free energy at 298.15 K (Hartree): -439.154733
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1771.220081089
Atomization energy at 298.15 K (kcal/mol): -1781.2426548371
Atomization enthalpy at 298.15 K (kcal/mol): -1791.3185668501
Atomization free energy at 298.15 K (kcal/mol): -1650.6793672431