Molecule SMILES: C#CCCNC(=O)N
Rotational constants A, B, C (GHz): 7.09066, 0.86983, 0.81608
Dipole moment mu (Debye): 3.9336
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1354.6021
Zero-point vibrational energy (Hartree): 0.129524
Internal energy at 0 K (Hartree): -379.929239
Internal energy at 298.15 K (Hartree): -379.920085
Enthalpy at 298.15 K (Hartree): -379.919141
Free energy at 298.15 K (Hartree): -379.963605
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1544.233133046
Atomization energy at 298.15 K (kcal/mol): -1552.708897109
Atomization enthalpy at 298.15 K (kcal/mol): -1561.599444621
Atomization free energy at 298.15 K (kcal/mol): -1438.425075502