Molecule SMILES: CC1OC1CC(O)C#N
Rotational constants A, B, C (GHz): 3.66633, 0.88515, 0.87277
Dipole moment mu (Debye): 5.4802
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1383.3379
Zero-point vibrational energy (Hartree): 0.146495
Internal energy at 0 K (Hartree): -439.074946
Internal energy at 298.15 K (Hartree): -439.065744
Enthalpy at 298.15 K (Hartree): -439.0648
Free energy at 298.15 K (Hartree): -439.109493
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1743.7458545421
Atomization energy at 298.15 K (kcal/mol): -1753.96923117
Atomization enthalpy at 298.15 K (kcal/mol): -1764.045143183
Atomization free energy at 298.15 K (kcal/mol): -1622.290860083