Molecule SMILES: CC#CC#CCC(=O)N
Rotational constants A, B, C (GHz): 7.11703, 0.48755, 0.46478
Dipole moment mu (Debye): 3.1997
Isotropic polarizability alpha (Bohr^3): 93.7
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 2301.3828
Zero-point vibrational energy (Hartree): 0.121425
Internal energy at 0 K (Hartree): -400.742202
Internal energy at 298.15 K (Hartree): -400.731473
Enthalpy at 298.15 K (Hartree): -400.730528
Free energy at 298.15 K (Hartree): -400.782817
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1671.9644725231
Atomization energy at 298.15 K (kcal/mol): -1679.4531649291
Atomization enthalpy at 298.15 K (kcal/mol): -1688.342457423
Atomization free energy at 298.15 K (kcal/mol): -1567.9441881201