Molecule SMILES: COCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.52629, 1.21988, 0.91678
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1216.849
Zero-point vibrational energy (Hartree): 0.114999
Internal energy at 0 K (Hartree): -399.701038
Internal energy at 298.15 K (Hartree): -399.691869
Enthalpy at 298.15 K (Hartree): -399.690925
Free energy at 298.15 K (Hartree): -399.735353
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -1413.305890232
Atomization energy at 298.15 K (kcal/mol): -1420.8836889161
Atomization enthalpy at 298.15 K (kcal/mol): -1429.181240423
Atomization free energy at 298.15 K (kcal/mol): -1314.203393862