Molecule SMILES: CCCNC(=O)CC#C
Rotational constants A, B, C (GHz): 2.79141, 0.79537, 0.65116
Dipole moment mu (Debye): 3.1419
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1752.764
Zero-point vibrational energy (Hartree): 0.168469
Internal energy at 0 K (Hartree): -403.158025
Internal energy at 298.15 K (Hartree): -403.147295
Enthalpy at 298.15 K (Hartree): -403.146351
Free energy at 298.15 K (Hartree): -403.195992
Heat capacity at 298.15 K (cal/mol K): 37.566
Atomization energy at 0 K (kcal/mol): -1932.211907602
Atomization energy at 298.15 K (kcal/mol): -1943.254183475
Atomization enthalpy at 298.15 K (kcal/mol): -1954.516087498
Atomization free energy at 298.15 K (kcal/mol): -1799.788055823