Molecule SMILES: C#CCOCCC(=O)N
Rotational constants A, B, C (GHz): 7.03719, 0.52787, 0.4956
Dipole moment mu (Debye): 2.5393
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 2104.6681
Zero-point vibrational energy (Hartree): 0.143717
Internal energy at 0 K (Hartree): -439.070707
Internal energy at 298.15 K (Hartree): -439.059706
Enthalpy at 298.15 K (Hartree): -439.058762
Free energy at 298.15 K (Hartree): -439.109916
Heat capacity at 298.15 K (cal/mol K): 36.71
Atomization energy at 0 K (kcal/mol): -1741.0858438911
Atomization energy at 298.15 K (kcal/mol): -1750.1803318281
Atomization enthalpy at 298.15 K (kcal/mol): -1760.256243841
Atomization free energy at 298.15 K (kcal/mol): -1622.55629639