Molecule SMILES: CCC(=O)NCCC#C
Rotational constants A, B, C (GHz): 5.27077, 0.62125, 0.59715
Dipole moment mu (Debye): 3.5066
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1902.5135
Zero-point vibrational energy (Hartree): 0.168421
Internal energy at 0 K (Hartree): -403.156826
Internal energy at 298.15 K (Hartree): -403.145959
Enthalpy at 298.15 K (Hartree): -403.145015
Free energy at 298.15 K (Hartree): -403.194507
Heat capacity at 298.15 K (cal/mol K): 37.849
Atomization energy at 0 K (kcal/mol): -1931.459524311
Atomization energy at 298.15 K (kcal/mol): -1942.415831451
Atomization enthalpy at 298.15 K (kcal/mol): -1953.677735474
Atomization free energy at 298.15 K (kcal/mol): -1798.856204958