Molecule SMILES: CC1CCC11OC1C#N
Rotational constants A, B, C (GHz): 2.69142, 1.24248, 1.10332
Dipole moment mu (Debye): 3.946
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1181.0181
Zero-point vibrational energy (Hartree): 0.146481
Internal energy at 0 K (Hartree): -401.934086
Internal energy at 298.15 K (Hartree): -401.925294
Enthalpy at 298.15 K (Hartree): -401.92435
Free energy at 298.15 K (Hartree): -401.96817
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1792.030789565
Atomization energy at 298.15 K (kcal/mol): -1802.5120723921
Atomization enthalpy at 298.15 K (kcal/mol): -1812.587984405
Atomization free energy at 298.15 K (kcal/mol): -1670.541282111