Molecule SMILES: CC#CCCOC(=O)N
Rotational constants A, B, C (GHz): 6.36984, 0.51621, 0.48188
Dipole moment mu (Debye): 2.2327
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 2214.2487
Zero-point vibrational energy (Hartree): 0.14532
Internal energy at 0 K (Hartree): -439.111139
Internal energy at 298.15 K (Hartree): -439.100261
Enthalpy at 298.15 K (Hartree): -439.099317
Free energy at 298.15 K (Hartree): -439.150436
Heat capacity at 298.15 K (cal/mol K): 36.209
Atomization energy at 0 K (kcal/mol): -1766.4572877791
Atomization energy at 298.15 K (kcal/mol): -1775.628959323
Atomization enthalpy at 298.15 K (kcal/mol): -1785.704871336
Atomization free energy at 298.15 K (kcal/mol): -1647.9829610701