Molecule SMILES: CCCC#CC(=O)N
Rotational constants A, B, C (GHz): 7.22217, 0.67307, 0.62281
Dipole moment mu (Debye): 3.8941
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1770.0135
Zero-point vibrational energy (Hartree): 0.140193
Internal energy at 0 K (Hartree): -363.877388
Internal energy at 298.15 K (Hartree): -363.86739
Enthalpy at 298.15 K (Hartree): -363.866446
Free energy at 298.15 K (Hartree): -363.915195
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1660.3003352311
Atomization energy at 298.15 K (kcal/mol): -1669.1356619511
Atomization enthalpy at 298.15 K (kcal/mol): -1678.619205468
Atomization free energy at 298.15 K (kcal/mol): -1550.2741621891