Molecule SMILES: CC(=O)N1CCCC=C1
Rotational constants A, B, C (GHz): 3.34193, 1.20038, 0.92169
Dipole moment mu (Debye): 2.8112
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1287.4643
Zero-point vibrational energy (Hartree): 0.172629
Internal energy at 0 K (Hartree): -403.206148
Internal energy at 298.15 K (Hartree): -403.197518
Enthalpy at 298.15 K (Hartree): -403.196574
Free energy at 298.15 K (Hartree): -403.239615
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1962.409523209
Atomization energy at 298.15 K (kcal/mol): -1974.769567982
Atomization enthalpy at 298.15 K (kcal/mol): -1986.031472005
Atomization free energy at 298.15 K (kcal/mol): -1827.1618809301