Molecule SMILES: CC#CCNCC=O
Rotational constants A, B, C (GHz): 3.61765, 0.88858, 0.78323
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1466.0934
Zero-point vibrational energy (Hartree): 0.139465
Internal energy at 0 K (Hartree): -363.83111
Internal energy at 298.15 K (Hartree): -363.821352
Enthalpy at 298.15 K (Hartree): -363.820407
Free energy at 298.15 K (Hartree): -363.868338
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1631.260473729
Atomization energy at 298.15 K (kcal/mol): -1640.246402609
Atomization enthalpy at 298.15 K (kcal/mol): -1649.729318617
Atomization free energy at 298.15 K (kcal/mol): -1520.870972976