Molecule SMILES: C1C=C(CO1)C(=O)N
Rotational constants A, B, C (GHz): 4.71222, 1.46155, 1.13202
Dipole moment mu (Debye): 2.1627
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 995.0555
Zero-point vibrational energy (Hartree): 0.119126
Internal energy at 0 K (Hartree): -399.833185
Internal energy at 298.15 K (Hartree): -399.825363
Enthalpy at 298.15 K (Hartree): -399.824418
Free energy at 298.15 K (Hartree): -399.865979
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1496.229322055
Atomization energy at 298.15 K (kcal/mol): -1504.652375362
Atomization enthalpy at 298.15 K (kcal/mol): -1512.94929936
Atomization free energy at 298.15 K (kcal/mol): -1396.172384496