Molecule SMILES: C#CCOC(=O)CN
Rotational constants A, B, C (GHz): 7.37438, 0.88198, 0.79873
Dipole moment mu (Debye): 1.2786
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1361.9612
Zero-point vibrational energy (Hartree): 0.116539
Internal energy at 0 K (Hartree): -399.783886
Internal energy at 298.15 K (Hartree): -399.774677
Enthalpy at 298.15 K (Hartree): -399.773732
Free energy at 298.15 K (Hartree): -399.819449
Heat capacity at 298.15 K (cal/mol K): 31.004
Atomization energy at 0 K (kcal/mol): -1465.293755864
Atomization energy at 298.15 K (kcal/mol): -1472.846454188
Atomization enthalpy at 298.15 K (kcal/mol): -1481.143378186
Atomization free energy at 298.15 K (kcal/mol): -1366.974390726