Molecule SMILES: C#CC(=O)NCCCO
Rotational constants A, B, C (GHz): 4.87848, 0.5662, 0.539
Dipole moment mu (Debye): 3.2603
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 2000.3054
Zero-point vibrational energy (Hartree): 0.145146
Internal energy at 0 K (Hartree): -439.070063
Internal energy at 298.15 K (Hartree): -439.059501
Enthalpy at 298.15 K (Hartree): -439.058557
Free energy at 298.15 K (Hartree): -439.107709
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1740.681728095
Atomization energy at 298.15 K (kcal/mol): -1750.0516924831
Atomization enthalpy at 298.15 K (kcal/mol): -1760.127604496
Atomization free energy at 298.15 K (kcal/mol): -1621.1713840271