Molecule SMILES: OC1COC(C1)C#N
Rotational constants A, B, C (GHz): 4.97766, 1.36947, 1.23125
Dipole moment mu (Debye): 5.0762
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 963.8057
Zero-point vibrational energy (Hartree): 0.119393
Internal energy at 0 K (Hartree): -399.807672
Internal energy at 298.15 K (Hartree): -399.800112
Enthalpy at 298.15 K (Hartree): -399.799168
Free energy at 298.15 K (Hartree): -399.840299
Heat capacity at 298.15 K (cal/mol K): 27.145
Atomization energy at 0 K (kcal/mol): -1480.2196849381
Atomization energy at 298.15 K (kcal/mol): -1488.807145603
Atomization enthalpy at 298.15 K (kcal/mol): -1497.10469711
Atomization free energy at 298.15 K (kcal/mol): -1380.057953376