Molecule SMILES: OC1COC1CC#N
Rotational constants A, B, C (GHz): 4.33156, 1.31963, 1.08969
Dipole moment mu (Debye): 6.4807
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1041.4332
Zero-point vibrational energy (Hartree): 0.118087
Internal energy at 0 K (Hartree): -399.785421
Internal energy at 298.15 K (Hartree): -399.777296
Enthalpy at 298.15 K (Hartree): -399.776352
Free energy at 298.15 K (Hartree): -399.818943
Heat capacity at 298.15 K (cal/mol K): 28.108
Atomization energy at 0 K (kcal/mol): -1466.256982179
Atomization energy at 298.15 K (kcal/mol): -1474.489900259
Atomization enthalpy at 298.15 K (kcal/mol): -1482.787451766
Atomization free energy at 298.15 K (kcal/mol): -1366.656871172