Molecule SMILES: CC1OCC1(O)CC#N
Rotational constants A, B, C (GHz): 3.40584, 1.07603, 0.98056
Dipole moment mu (Debye): 2.0931
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1242.9691
Zero-point vibrational energy (Hartree): 0.145598
Internal energy at 0 K (Hartree): -439.082871
Internal energy at 298.15 K (Hartree): -439.073439
Enthalpy at 298.15 K (Hartree): -439.072495
Free energy at 298.15 K (Hartree): -439.117636
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1748.7188633671
Atomization energy at 298.15 K (kcal/mol): -1758.797912925
Atomization enthalpy at 298.15 K (kcal/mol): -1768.873824938
Atomization free energy at 298.15 K (kcal/mol): -1627.40066587