Molecule SMILES: CC1CCOC1(C)C#N
Rotational constants A, B, C (GHz): 2.07903, 1.5361, 1.24476
Dipole moment mu (Debye): 4.6349
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1136.3987
Zero-point vibrational energy (Hartree): 0.170592
Internal energy at 0 K (Hartree): -403.177379
Internal energy at 298.15 K (Hartree): -403.168146
Enthalpy at 298.15 K (Hartree): -403.167202
Free energy at 298.15 K (Hartree): -403.211465
Heat capacity at 298.15 K (cal/mol K): 34.621
Atomization energy at 0 K (kcal/mol): -1944.356716788
Atomization energy at 298.15 K (kcal/mol): -1956.338373634
Atomization enthalpy at 298.15 K (kcal/mol): -1967.600277657
Atomization free energy at 298.15 K (kcal/mol): -1809.49750258