Molecule SMILES: OC(C#N)C1CC2OC12
Rotational constants A, B, C (GHz): 3.01293, 1.23316, 0.98842
Dipole moment mu (Debye): 4.3123
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1169.2558
Zero-point vibrational energy (Hartree): 0.123496
Internal energy at 0 K (Hartree): -437.845298
Internal energy at 298.15 K (Hartree): -437.837019
Enthalpy at 298.15 K (Hartree): -437.836075
Free energy at 298.15 K (Hartree): -437.878701
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1599.9822876241
Atomization energy at 298.15 K (kcal/mol): -1609.0077495711
Atomization enthalpy at 298.15 K (kcal/mol): -1617.897669574
Atomization free energy at 298.15 K (kcal/mol): -1491.180384641