Molecule SMILES: CC#CC#CC(=O)N
Rotational constants A, B, C (GHz): 10.65883, 0.64103, 0.60696
Dipole moment mu (Debye): 4.3981
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1752.0094
Zero-point vibrational energy (Hartree): 0.093207
Internal energy at 0 K (Hartree): -361.453549
Internal energy at 298.15 K (Hartree): -361.444026
Enthalpy at 298.15 K (Hartree): -361.443082
Free energy at 298.15 K (Hartree): -361.490803
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1395.0227880081
Atomization energy at 298.15 K (kcal/mol): -1400.6019705271
Atomization enthalpy at 298.15 K (kcal/mol): -1407.713530024
Atomization free energy at 298.15 K (kcal/mol): -1311.3915260331