Molecule SMILES: CCOC1(CCC1)C#N
Rotational constants A, B, C (GHz): 2.40886, 1.1983, 0.95005
Dipole moment mu (Debye): 3.4412
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1336.566
Zero-point vibrational energy (Hartree): 0.169686
Internal energy at 0 K (Hartree): -403.149494
Internal energy at 298.15 K (Hartree): -403.139877
Enthalpy at 298.15 K (Hartree): -403.138933
Free energy at 298.15 K (Hartree): -403.184419
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1926.8586283231
Atomization energy at 298.15 K (kcal/mol): -1938.5993217131
Atomization enthalpy at 298.15 K (kcal/mol): -1949.861225736
Atomization free energy at 298.15 K (kcal/mol): -1792.525894166