Molecule SMILES: CC1OC2(CC12C)C#N
Rotational constants A, B, C (GHz): 2.80231, 1.33023, 1.09618
Dipole moment mu (Debye): 5.0234
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1161.1375
Zero-point vibrational energy (Hartree): 0.145904
Internal energy at 0 K (Hartree): -401.931612
Internal energy at 298.15 K (Hartree): -401.922667
Enthalpy at 298.15 K (Hartree): -401.921722
Free energy at 298.15 K (Hartree): -401.964996
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1790.478332299
Atomization energy at 298.15 K (kcal/mol): -1800.863606249
Atomization enthalpy at 298.15 K (kcal/mol): -1810.938890753
Atomization free energy at 298.15 K (kcal/mol): -1668.549568545