Molecule SMILES: CC1=CCC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.91678, 1.53097, 1.12729
Dipole moment mu (Debye): 3.8253
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1097.4487
Zero-point vibrational energy (Hartree): 0.14845
Internal energy at 0 K (Hartree): -401.969397
Internal energy at 298.15 K (Hartree): -401.961416
Enthalpy at 298.15 K (Hartree): -401.960472
Free energy at 298.15 K (Hartree): -402.001822
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1814.1887598641
Atomization energy at 298.15 K (kcal/mol): -1825.17895249
Atomization enthalpy at 298.15 K (kcal/mol): -1835.254864503
Atomization free energy at 298.15 K (kcal/mol): -1691.6582149791