Molecule SMILES: COCCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.40458, 0.72612, 0.60524
Dipole moment mu (Debye): 0.7598
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1790.5857
Zero-point vibrational energy (Hartree): 0.143593
Internal energy at 0 K (Hartree): -438.995759
Internal energy at 298.15 K (Hartree): -438.985256
Enthalpy at 298.15 K (Hartree): -438.984312
Free energy at 298.15 K (Hartree): -439.032183
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -1694.0552993591
Atomization energy at 298.15 K (kcal/mol): -1703.462286778
Atomization enthalpy at 298.15 K (kcal/mol): -1713.538198791
Atomization free energy at 298.15 K (kcal/mol): -1573.778139293