Molecule SMILES: CC1=CCC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.00423, 1.32748, 0.95495
Dipole moment mu (Debye): 3.989
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1214.3196
Zero-point vibrational energy (Hartree): 0.148349
Internal energy at 0 K (Hartree): -439.145294
Internal energy at 298.15 K (Hartree): -439.136798
Enthalpy at 298.15 K (Hartree): -439.135854
Free energy at 298.15 K (Hartree): -439.178191
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1787.8898576741
Atomization energy at 298.15 K (kcal/mol): -1798.556255656
Atomization enthalpy at 298.15 K (kcal/mol): -1808.632167669
Atomization free energy at 298.15 K (kcal/mol): -1665.3994733651