Molecule SMILES: OCC1CCC(=O)N1
Rotational constants A, B, C (GHz): 4.03154, 1.38419, 1.08297
Dipole moment mu (Debye): 4.7026
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1065.9848
Zero-point vibrational energy (Hartree): 0.14356
Internal energy at 0 K (Hartree): -401.045957
Internal energy at 298.15 K (Hartree): -401.03805
Enthalpy at 298.15 K (Hartree): -401.037106
Free energy at 298.15 K (Hartree): -401.078573
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1629.4030470891
Atomization energy at 298.15 K (kcal/mol): -1639.549867619
Atomization enthalpy at 298.15 K (kcal/mol): -1649.033411136
Atomization free energy at 298.15 K (kcal/mol): -1515.8634511561