Molecule SMILES: N=COCCNCC#N
Rotational constants A, B, C (GHz): 3.20134, 0.62855, 0.54383
Dipole moment mu (Debye): 5.5189
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1947.9931
Zero-point vibrational energy (Hartree): 0.146938
Internal energy at 0 K (Hartree): -435.256692
Internal energy at 298.15 K (Hartree): -435.246622
Enthalpy at 298.15 K (Hartree): -435.245678
Free energy at 298.15 K (Hartree): -435.294066
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1696.917995417
Atomization energy at 298.15 K (kcal/mol): -1706.5960667241
Atomization enthalpy at 298.15 K (kcal/mol): -1716.671978737
Atomization free energy at 298.15 K (kcal/mol): -1576.876778735