Molecule SMILES: OC(C#N)C1COC1=N
Rotational constants A, B, C (GHz): 2.57174, 1.33007, 0.91949
Dipole moment mu (Debye): 4.3503
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1191.6855
Zero-point vibrational energy (Hartree): 0.112153
Internal energy at 0 K (Hartree): -453.938604
Internal energy at 298.15 K (Hartree): -453.929975
Enthalpy at 298.15 K (Hartree): -453.929031
Free energy at 298.15 K (Hartree): -453.972702
Heat capacity at 298.15 K (cal/mol K): 30.491
Atomization energy at 0 K (kcal/mol): -1509.928471034
Atomization energy at 298.15 K (kcal/mol): -1517.845124578
Atomization enthalpy at 298.15 K (kcal/mol): -1526.142048576
Atomization free energy at 298.15 K (kcal/mol): -1407.9400607731