Molecule SMILES: C#CCC(=O)NCCO
Rotational constants A, B, C (GHz): 2.04688, 1.09223, 0.73959
Dipole moment mu (Debye): 3.4221
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1498.0755
Zero-point vibrational energy (Hartree): 0.145304
Internal energy at 0 K (Hartree): -439.080073
Internal energy at 298.15 K (Hartree): -439.069777
Enthalpy at 298.15 K (Hartree): -439.068833
Free energy at 298.15 K (Hartree): -439.116925
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -1746.9630931851
Atomization energy at 298.15 K (kcal/mol): -1756.499974967
Atomization enthalpy at 298.15 K (kcal/mol): -1766.57588698
Atomization free energy at 298.15 K (kcal/mol): -1626.954506971