Molecule SMILES: OC12CN3C1C2C3C#C
Rotational constants A, B, C (GHz): 4.80486, 1.16576, 1.0642
Dipole moment mu (Debye): 2.2951
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1114.6084
Zero-point vibrational energy (Hartree): 0.123246
Internal energy at 0 K (Hartree): -400.620471
Internal energy at 298.15 K (Hartree): -400.612861
Enthalpy at 298.15 K (Hartree): -400.611917
Free energy at 298.15 K (Hartree): -400.652232
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1595.577174444
Atomization energy at 298.15 K (kcal/mol): -1605.0230674211
Atomization enthalpy at 298.15 K (kcal/mol): -1613.912987424
Atomization free energy at 298.15 K (kcal/mol): -1486.0009253551