Molecule SMILES: C#CCC(=NO)C1CC1
Rotational constants A, B, C (GHz): 2.12324, 1.32854, 0.95055
Dipole moment mu (Debye): 0.6644
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1267.6471
Zero-point vibrational energy (Hartree): 0.145383
Internal energy at 0 K (Hartree): -401.857605
Internal energy at 298.15 K (Hartree): -401.848165
Enthalpy at 298.15 K (Hartree): -401.847221
Free energy at 298.15 K (Hartree): -401.892314
Heat capacity at 298.15 K (cal/mol K): 35.068
Atomization energy at 0 K (kcal/mol): -1744.038273736
Atomization energy at 298.15 K (kcal/mol): -1754.112930731
Atomization enthalpy at 298.15 K (kcal/mol): -1764.188842744
Atomization free energy at 298.15 K (kcal/mol): -1622.940959407