Molecule SMILES: CC12OC1CC2(O)C#N
Rotational constants A, B, C (GHz): 2.47038, 1.53538, 1.35197
Dipole moment mu (Debye): 1.8648
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1013.4801
Zero-point vibrational energy (Hartree): 0.121795
Internal energy at 0 K (Hartree): -437.857262
Internal energy at 298.15 K (Hartree): -437.848556
Enthalpy at 298.15 K (Hartree): -437.847612
Free energy at 298.15 K (Hartree): -437.890279
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1607.4898053001
Atomization energy at 298.15 K (kcal/mol): -1616.2473209041
Atomization enthalpy at 298.15 K (kcal/mol): -1625.137240907
Atomization free energy at 298.15 K (kcal/mol): -1498.445683843