Molecule SMILES: CN=COCCCC#N
Rotational constants A, B, C (GHz): 12.36878, 0.42603, 0.4161
Dipole moment mu (Debye): 4.9974
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 2517.3876
Zero-point vibrational energy (Hartree): 0.157074
Internal energy at 0 K (Hartree): -419.217363
Internal energy at 298.15 K (Hartree): -419.206743
Enthalpy at 298.15 K (Hartree): -419.205799
Free energy at 298.15 K (Hartree): -419.25533
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1820.8428653
Atomization energy at 298.15 K (kcal/mol): -1831.06498691
Atomization enthalpy at 298.15 K (kcal/mol): -1841.733894928
Atomization free energy at 298.15 K (kcal/mol): -1694.796387488