Molecule SMILES: OCC1NC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.52784, 1.29936, 0.96959
Dipole moment mu (Debye): 4.152
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1226.7161
Zero-point vibrational energy (Hartree): 0.146896
Internal energy at 0 K (Hartree): -439.085981
Internal energy at 298.15 K (Hartree): -439.076879
Enthalpy at 298.15 K (Hartree): -439.075935
Free energy at 298.15 K (Hartree): -439.12037
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1750.670416357
Atomization energy at 298.15 K (kcal/mol): -1760.9565438851
Atomization enthalpy at 298.15 K (kcal/mol): -1771.032455898
Atomization free energy at 298.15 K (kcal/mol): -1629.116275476