Molecule SMILES: OC12C3CC3C1C2C#N
Rotational constants A, B, C (GHz): 2.45721, 1.65442, 1.2374
Dipole moment mu (Debye): 3.5451
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1020.0952
Zero-point vibrational energy (Hartree): 0.123805
Internal energy at 0 K (Hartree): -400.678406
Internal energy at 298.15 K (Hartree): -400.670726
Enthalpy at 298.15 K (Hartree): -400.669782
Free energy at 298.15 K (Hartree): -400.710288
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1631.9319083591
Atomization energy at 298.15 K (kcal/mol): -1641.3338757061
Atomization enthalpy at 298.15 K (kcal/mol): -1650.223795709
Atomization free energy at 298.15 K (kcal/mol): -1522.4315878591