Molecule SMILES: CCC1=CC(C)NC1=O
Rotational constants A, B, C (GHz): 3.02593, 1.16345, 0.91606
Dipole moment mu (Debye): 3.8052
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1340.5491
Zero-point vibrational energy (Hartree): 0.170992
Internal energy at 0 K (Hartree): -403.215721
Internal energy at 298.15 K (Hartree): -403.206272
Enthalpy at 298.15 K (Hartree): -403.205328
Free energy at 298.15 K (Hartree): -403.2503
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1968.416666866
Atomization energy at 298.15 K (kcal/mol): -1980.2627817681
Atomization enthalpy at 298.15 K (kcal/mol): -1991.524685791
Atomization free energy at 298.15 K (kcal/mol): -1833.8668145951