Molecule SMILES: CC1(OC2CCC12)C#N
Rotational constants A, B, C (GHz): 3.27768, 1.30476, 1.20156
Dipole moment mu (Debye): 4.4176
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1096.4247
Zero-point vibrational energy (Hartree): 0.147413
Internal energy at 0 K (Hartree): -401.931244
Internal energy at 298.15 K (Hartree): -401.923014
Enthalpy at 298.15 K (Hartree): -401.92207
Free energy at 298.15 K (Hartree): -401.96407
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1790.2474089871
Atomization energy at 298.15 K (kcal/mol): -1801.0813518721
Atomization enthalpy at 298.15 K (kcal/mol): -1811.157263885
Atomization free energy at 298.15 K (kcal/mol): -1667.968495211