Molecule SMILES: CC1C2N1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.08555, 1.77668, 1.03911
Dipole moment mu (Debye): 2.0877
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1121.3487
Zero-point vibrational energy (Hartree): 0.123131
Internal energy at 0 K (Hartree): -437.914697
Internal energy at 298.15 K (Hartree): -437.906626
Enthalpy at 298.15 K (Hartree): -437.905682
Free energy at 298.15 K (Hartree): -437.947879
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1643.530784715
Atomization energy at 298.15 K (kcal/mol): -1652.6867685341
Atomization enthalpy at 298.15 K (kcal/mol): -1661.576688537
Atomization free energy at 298.15 K (kcal/mol): -1534.590202243