Molecule SMILES: CCC1=CCCC(=O)N1
Rotational constants A, B, C (GHz): 2.6632, 1.21452, 0.89399
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1341.8055
Zero-point vibrational energy (Hartree): 0.172191
Internal energy at 0 K (Hartree): -403.214553
Internal energy at 298.15 K (Hartree): -403.205619
Enthalpy at 298.15 K (Hartree): -403.204674
Free energy at 298.15 K (Hartree): -403.248486
Heat capacity at 298.15 K (cal/mol K): 33.627
Atomization energy at 0 K (kcal/mol): -1967.6837363541
Atomization energy at 298.15 K (kcal/mol): -1979.8530183911
Atomization enthalpy at 298.15 K (kcal/mol): -1991.114294905
Atomization free energy at 298.15 K (kcal/mol): -1832.7285132691