Molecule SMILES: CCC1=CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.38127, 1.17297, 0.97482
Dipole moment mu (Debye): 5.0724
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1243.4823
Zero-point vibrational energy (Hartree): 0.148237
Internal energy at 0 K (Hartree): -401.967251
Internal energy at 298.15 K (Hartree): -401.959052
Enthalpy at 298.15 K (Hartree): -401.958108
Free energy at 298.15 K (Hartree): -402.000576
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1812.84212555
Atomization energy at 298.15 K (kcal/mol): -1823.695521214
Atomization enthalpy at 298.15 K (kcal/mol): -1833.771433227
Atomization free energy at 298.15 K (kcal/mol): -1690.8763387651