Molecule SMILES: CC#CCOC(=O)NC
Rotational constants A, B, C (GHz): 6.08717, 0.56351, 0.5208
Dipole moment mu (Debye): 2.6456
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 2109.7485
Zero-point vibrational energy (Hartree): 0.144727
Internal energy at 0 K (Hartree): -439.102014
Internal energy at 298.15 K (Hartree): -439.090808
Enthalpy at 298.15 K (Hartree): -439.089864
Free energy at 298.15 K (Hartree): -439.142101
Heat capacity at 298.15 K (cal/mol K): 36.069
Atomization energy at 0 K (kcal/mol): -1760.731268154
Atomization energy at 298.15 K (kcal/mol): -1769.697116746
Atomization enthalpy at 298.15 K (kcal/mol): -1779.773028759
Atomization free energy at 298.15 K (kcal/mol): -1642.752673555