Molecule SMILES: OCCCC1CC(=O)N1
Rotational constants A, B, C (GHz): 5.28058, 0.58888, 0.55773
Dipole moment mu (Debye): 4.2759
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1944.1246
Zero-point vibrational energy (Hartree): 0.170087
Internal energy at 0 K (Hartree): -440.305247
Internal energy at 298.15 K (Hartree): -440.29539
Enthalpy at 298.15 K (Hartree): -440.294446
Free energy at 298.15 K (Hartree): -440.341224
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1887.9191848371
Atomization energy at 298.15 K (kcal/mol): -1899.508648558
Atomization enthalpy at 298.15 K (kcal/mol): -1910.770552581
Atomization free energy at 298.15 K (kcal/mol): -1753.9905664761