Molecule SMILES: C#CCCCNC(=O)N
Rotational constants A, B, C (GHz): 5.77497, 0.52117, 0.50645
Dipole moment mu (Debye): 3.4047
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 2123.8719
Zero-point vibrational energy (Hartree): 0.157916
Internal energy at 0 K (Hartree): -419.217369
Internal energy at 298.15 K (Hartree): -419.206841
Enthalpy at 298.15 K (Hartree): -419.205897
Free energy at 298.15 K (Hartree): -419.254633
Heat capacity at 298.15 K (cal/mol K): 37.307
Atomization energy at 0 K (kcal/mol): -1820.846630354
Atomization energy at 298.15 K (kcal/mol): -1831.126482792
Atomization enthalpy at 298.15 K (kcal/mol): -1841.79539081
Atomization free energy at 298.15 K (kcal/mol): -1694.359013715