Molecule SMILES: C1C2=C(COC2)C(=O)N1
Rotational constants A, B, C (GHz): 3.15079, 1.50502, 1.03837
Dipole moment mu (Debye): 4.1472
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1087.3976
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -437.925827
Internal energy at 298.15 K (Hartree): -437.918181
Enthalpy at 298.15 K (Hartree): -437.917237
Free energy at 298.15 K (Hartree): -437.95856
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1650.5149598851
Atomization energy at 298.15 K (kcal/mol): -1659.937635029
Atomization enthalpy at 298.15 K (kcal/mol): -1668.827555032
Atomization free energy at 298.15 K (kcal/mol): -1541.292625872