Molecule SMILES: C#CCN1CCOC1=O
Rotational constants A, B, C (GHz): 2.87205, 1.26725, 1.01865
Dipole moment mu (Debye): 4.6025
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1169.3358
Zero-point vibrational energy (Hartree): 0.124688
Internal energy at 0 K (Hartree): -437.895844
Internal energy at 298.15 K (Hartree): -437.887426
Enthalpy at 298.15 K (Hartree): -437.886482
Free energy at 298.15 K (Hartree): -437.929755
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1631.7003575381
Atomization energy at 298.15 K (kcal/mol): -1640.638595734
Atomization enthalpy at 298.15 K (kcal/mol): -1649.528515737
Atomization free energy at 298.15 K (kcal/mol): -1523.217229127