Molecule SMILES: O=CC1CC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.76769, 1.36215, 0.94268
Dipole moment mu (Debye): 5.1292
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1177.1014
Zero-point vibrational energy (Hartree): 0.124879
Internal energy at 0 K (Hartree): -437.939411
Internal energy at 298.15 K (Hartree): -437.931475
Enthalpy at 298.15 K (Hartree): -437.930531
Free energy at 298.15 K (Hartree): -437.972266
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1659.0390421411
Atomization energy at 298.15 K (kcal/mol): -1668.279739675
Atomization enthalpy at 298.15 K (kcal/mol): -1677.169659678
Atomization free energy at 298.15 K (kcal/mol): -1549.8932642261