Molecule SMILES: CC1(C#N)C2OCC12O
Rotational constants A, B, C (GHz): 2.65281, 1.52377, 1.21954
Dipole moment mu (Debye): 4.1371
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1038.4558
Zero-point vibrational energy (Hartree): 0.122544
Internal energy at 0 K (Hartree): -437.844706
Internal energy at 298.15 K (Hartree): -437.836157
Enthalpy at 298.15 K (Hartree): -437.835213
Free energy at 298.15 K (Hartree): -437.87749
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1599.610802296
Atomization energy at 298.15 K (kcal/mol): -1608.4668368131
Atomization enthalpy at 298.15 K (kcal/mol): -1617.356756816
Atomization free energy at 298.15 K (kcal/mol): -1490.420471242