Molecule SMILES: C1C=C(C(=O)N1)CO
Rotational constants A, B, C (GHz): 3.46149, 1.72426, 1.16763
Dipole moment mu (Debye): 2.5962
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 971.5888
Zero-point vibrational energy (Hartree): 0.119316
Internal energy at 0 K (Hartree): -399.84238
Internal energy at 298.15 K (Hartree): -399.834514
Enthalpy at 298.15 K (Hartree): -399.83357
Free energy at 298.15 K (Hartree): -399.875077
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1501.9992673101
Atomization energy at 298.15 K (kcal/mol): -1510.394710221
Atomization enthalpy at 298.15 K (kcal/mol): -1518.692261728
Atomization free energy at 298.15 K (kcal/mol): -1401.881461378