Molecule SMILES: OC12COCC1C2C#N
Rotational constants A, B, C (GHz): 2.3428, 1.6596, 1.32264
Dipole moment mu (Debye): 4.1795
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 999.8041
Zero-point vibrational energy (Hartree): 0.124848
Internal energy at 0 K (Hartree): -437.881358
Internal energy at 298.15 K (Hartree): -437.873486
Enthalpy at 298.15 K (Hartree): -437.872542
Free energy at 298.15 K (Hartree): -437.91364
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1622.6102621641
Atomization energy at 298.15 K (kcal/mol): -1631.8911202741
Atomization enthalpy at 298.15 K (kcal/mol): -1640.781040277
Atomization free energy at 298.15 K (kcal/mol): -1513.104921592