Molecule SMILES: CC1CC(=O)NCC=C1
Rotational constants A, B, C (GHz): 1.99798, 1.85185, 1.13189
Dipole moment mu (Debye): 3.5361
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1130.2877
Zero-point vibrational energy (Hartree): 0.17274
Internal energy at 0 K (Hartree): -403.193878
Internal energy at 298.15 K (Hartree): -403.185147
Enthalpy at 298.15 K (Hartree): -403.184203
Free energy at 298.15 K (Hartree): -403.227497
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1954.709987779
Atomization energy at 298.15 K (kcal/mol): -1967.006654143
Atomization enthalpy at 298.15 K (kcal/mol): -1978.268558166
Atomization free energy at 298.15 K (kcal/mol): -1819.5577268681