Molecule SMILES: CC1=C(NC(=O)OC1)C
Rotational constants A, B, C (GHz): 2.76338, 1.39674, 0.95868
Dipole moment mu (Debye): 4.9
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1215.9285
Zero-point vibrational energy (Hartree): 0.14761
Internal energy at 0 K (Hartree): -439.150928
Internal energy at 298.15 K (Hartree): -439.141882
Enthalpy at 298.15 K (Hartree): -439.140938
Free energy at 298.15 K (Hartree): -439.184834
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1791.4252433801
Atomization energy at 298.15 K (kcal/mol): -1801.7465114121
Atomization enthalpy at 298.15 K (kcal/mol): -1811.8224234251
Atomization free energy at 298.15 K (kcal/mol): -1669.5680156521