Molecule SMILES: O=C1C2C3CC(=O)N1C23
Rotational constants A, B, C (GHz): 2.57811, 2.13726, 1.46449
Dipole moment mu (Debye): 5.806
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 868.4915
Zero-point vibrational energy (Hartree): 0.102025
Internal energy at 0 K (Hartree): -436.693426
Internal energy at 298.15 K (Hartree): -436.686982
Enthalpy at 298.15 K (Hartree): -436.686038
Free energy at 298.15 K (Hartree): -436.724458
Heat capacity at 298.15 K (cal/mol K): 25.27
Atomization energy at 0 K (kcal/mol): -1505.0238606901
Atomization energy at 298.15 K (kcal/mol): -1513.4236961641
Atomization enthalpy at 298.15 K (kcal/mol): -1521.127624157
Atomization free energy at 298.15 K (kcal/mol): -1408.1050956401