Molecule SMILES: C1COCC(=C1C=O)N
Rotational constants A, B, C (GHz): 2.41817, 1.43915, 0.93373
Dipole moment mu (Debye): 4.3479
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1216.9821
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -439.1089
Internal energy at 298.15 K (Hartree): -439.100367
Enthalpy at 298.15 K (Hartree): -439.099422
Free energy at 298.15 K (Hartree): -439.141984
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1765.0522951281
Atomization energy at 298.15 K (kcal/mol): -1775.695475277
Atomization enthalpy at 298.15 K (kcal/mol): -1785.770759781
Atomization free energy at 298.15 K (kcal/mol): -1642.679255002