Molecule SMILES: CC1=CC(=O)N2CC2C1
Rotational constants A, B, C (GHz): 2.664, 1.56778, 1.05774
Dipole moment mu (Debye): 4.7488
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1137.9085
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -401.968441
Internal energy at 298.15 K (Hartree): -401.96041
Enthalpy at 298.15 K (Hartree): -401.959466
Free energy at 298.15 K (Hartree): -402.001243
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1813.58886126
Atomization energy at 298.15 K (kcal/mol): -1824.5476784361
Atomization enthalpy at 298.15 K (kcal/mol): -1834.623590449
Atomization free energy at 298.15 K (kcal/mol): -1691.294887268