Molecule SMILES: CC1(C#N)C2OC2C1O
Rotational constants A, B, C (GHz): 2.55099, 1.44087, 1.33041
Dipole moment mu (Debye): 2.9871
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1023.5766
Zero-point vibrational energy (Hartree): 0.123038
Internal energy at 0 K (Hartree): -437.856415
Internal energy at 298.15 K (Hartree): -437.848053
Enthalpy at 298.15 K (Hartree): -437.847109
Free energy at 298.15 K (Hartree): -437.889219
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1606.9583051771
Atomization energy at 298.15 K (kcal/mol): -1615.931683877
Atomization enthalpy at 298.15 K (kcal/mol): -1624.82160388
Atomization free energy at 298.15 K (kcal/mol): -1497.780524303