Molecule SMILES: NC(=O)C1OC1CC=O
Rotational constants A, B, C (GHz): 3.51253, 0.84323, 0.80575
Dipole moment mu (Debye): 2.2256
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1419.0093
Zero-point vibrational energy (Hartree): 0.122042
Internal energy at 0 K (Hartree): -475.039736
Internal energy at 298.15 K (Hartree): -475.030535
Enthalpy at 298.15 K (Hartree): -475.029591
Free energy at 298.15 K (Hartree): -475.075114
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1585.3180298031
Atomization energy at 298.15 K (kcal/mol): -1593.764300943
Atomization enthalpy at 298.15 K (kcal/mol): -1602.654220946
Atomization free energy at 298.15 K (kcal/mol): -1477.499433423