Molecule SMILES: CCCOC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.78962, 0.89574, 0.752
Dipole moment mu (Debye): 3.6464
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1586.3945
Zero-point vibrational energy (Hartree): 0.168976
Internal energy at 0 K (Hartree): -403.144582
Internal energy at 298.15 K (Hartree): -403.134607
Enthalpy at 298.15 K (Hartree): -403.133663
Free energy at 298.15 K (Hartree): -403.180368
Heat capacity at 298.15 K (cal/mol K): 35.678
Atomization energy at 0 K (kcal/mol): -1923.7763041151
Atomization energy at 298.15 K (kcal/mol): -1935.2923492831
Atomization enthalpy at 298.15 K (kcal/mol): -1946.554253306
Atomization free energy at 298.15 K (kcal/mol): -1789.983855207