Molecule SMILES: N=COCCOCC#N
Rotational constants A, B, C (GHz): 2.52772, 0.86923, 0.75561
Dipole moment mu (Debye): 5.9954
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1523.4363
Zero-point vibrational energy (Hartree): 0.134369
Internal energy at 0 K (Hartree): -455.131461
Internal energy at 298.15 K (Hartree): -455.121715
Enthalpy at 298.15 K (Hartree): -455.120771
Free energy at 298.15 K (Hartree): -455.168207
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1630.605354333
Atomization energy at 298.15 K (kcal/mol): -1639.598185812
Atomization enthalpy at 298.15 K (kcal/mol): -1649.08110182
Atomization free energy at 298.15 K (kcal/mol): -1516.907626132