Molecule SMILES: C#CCCCNC=O
Rotational constants A, B, C (GHz): 6.64531, 0.69944, 0.68583
Dipole moment mu (Debye): 3.4309
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1602.263
Zero-point vibrational energy (Hartree): 0.140606
Internal energy at 0 K (Hartree): -363.8574
Internal energy at 298.15 K (Hartree): -363.84812
Enthalpy at 298.15 K (Hartree): -363.847175
Free energy at 298.15 K (Hartree): -363.893052
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1647.757685339
Atomization energy at 298.15 K (kcal/mol): -1657.043563521
Atomization enthalpy at 298.15 K (kcal/mol): -1666.526479529
Atomization free energy at 298.15 K (kcal/mol): -1536.379230402