Molecule SMILES: CC1OC2(COC12)C#N
Rotational constants A, B, C (GHz): 3.23457, 1.37305, 1.13028
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1080.763
Zero-point vibrational energy (Hartree): 0.123658
Internal energy at 0 K (Hartree): -437.853417
Internal energy at 298.15 K (Hartree): -437.845452
Enthalpy at 298.15 K (Hartree): -437.844507
Free energy at 298.15 K (Hartree): -437.886003
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1605.0770331951
Atomization energy at 298.15 K (kcal/mol): -1614.299532968
Atomization enthalpy at 298.15 K (kcal/mol): -1623.188825462
Atomization free energy at 298.15 K (kcal/mol): -1495.762455359