Molecule SMILES: C1CC1OC(C#N)C#N
Rotational constants A, B, C (GHz): 2.73679, 1.14331, 0.85113
Dipole moment mu (Debye): 4.5735
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2929
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1299.3856
Zero-point vibrational energy (Hartree): 0.110888
Internal energy at 0 K (Hartree): -416.783698
Internal energy at 298.15 K (Hartree): -416.774848
Enthalpy at 298.15 K (Hartree): -416.773904
Free energy at 298.15 K (Hartree): -416.818597
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1549.3994146431
Atomization energy at 298.15 K (kcal/mol): -1557.178016207
Atomization enthalpy at 298.15 K (kcal/mol): -1565.474940205
Atomization free energy at 298.15 K (kcal/mol): -1448.169662763