Molecule SMILES: COC1C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.1953, 1.31976, 1.06526
Dipole moment mu (Debye): 5.6182
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1189.8357
Zero-point vibrational energy (Hartree): 0.134092
Internal energy at 0 K (Hartree): -455.110125
Internal energy at 298.15 K (Hartree): -455.100298
Enthalpy at 298.15 K (Hartree): -455.099354
Free energy at 298.15 K (Hartree): -455.144815
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -1617.2168223091
Atomization energy at 298.15 K (kcal/mol): -1626.158825559
Atomization enthalpy at 298.15 K (kcal/mol): -1635.641741567
Atomization free energy at 298.15 K (kcal/mol): -1502.228935604