Molecule SMILES: CC(=O)C1CC(N1)C=O
Rotational constants A, B, C (GHz): 4.50334, 0.8738, 0.79282
Dipole moment mu (Debye): 2.3118
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1430.2243
Zero-point vibrational energy (Hartree): 0.145449
Internal energy at 0 K (Hartree): -439.089737
Internal energy at 298.15 K (Hartree): -439.080301
Enthalpy at 298.15 K (Hartree): -439.079357
Free energy at 298.15 K (Hartree): -439.125341
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1753.0273401611
Atomization energy at 298.15 K (kcal/mol): -1763.1038796831
Atomization enthalpy at 298.15 K (kcal/mol): -1773.179791696
Atomization free energy at 298.15 K (kcal/mol): -1632.235622715