Molecule SMILES: CCC1OC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.48764, 1.33047, 0.97148
Dipole moment mu (Debye): 5.2435
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1243.0393
Zero-point vibrational energy (Hartree): 0.147206
Internal energy at 0 K (Hartree): -439.085004
Internal energy at 298.15 K (Hartree): -439.076307
Enthalpy at 298.15 K (Hartree): -439.075363
Free energy at 298.15 K (Hartree): -439.118691
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1750.0573400641
Atomization energy at 298.15 K (kcal/mol): -1760.597608737
Atomization enthalpy at 298.15 K (kcal/mol): -1770.67352075
Atomization free energy at 298.15 K (kcal/mol): -1628.062687865