Molecule SMILES: OCC1OC1C(O)C#N
Rotational constants A, B, C (GHz): 3.5341, 0.86535, 0.77077
Dipole moment mu (Debye): 2.6516
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1436.7449
Zero-point vibrational energy (Hartree): 0.121928
Internal energy at 0 K (Hartree): -474.988142
Internal energy at 298.15 K (Hartree): -474.978498
Enthalpy at 298.15 K (Hartree): -474.977554
Free energy at 298.15 K (Hartree): -475.024375
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1552.9423304571
Atomization energy at 298.15 K (kcal/mol): -1561.11061511
Atomization enthalpy at 298.15 K (kcal/mol): -1570.000535113
Atomization free energy at 298.15 K (kcal/mol): -1445.660254272