Molecule SMILES: CCOC1(CC1N)C#N
Rotational constants A, B, C (GHz): 1.86577, 1.38195, 0.93123
Dipole moment mu (Debye): 4.546
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1327.8924
Zero-point vibrational energy (Hartree): 0.157532
Internal energy at 0 K (Hartree): -419.189123
Internal energy at 298.15 K (Hartree): -419.179051
Enthalpy at 298.15 K (Hartree): -419.178107
Free energy at 298.15 K (Hartree): -419.224523
Heat capacity at 298.15 K (cal/mol K): 36.032
Atomization energy at 0 K (kcal/mol): -1803.1220111401
Atomization energy at 298.15 K (kcal/mol): -1813.6880076821
Atomization enthalpy at 298.15 K (kcal/mol): -1824.3569157
Atomization free energy at 298.15 K (kcal/mol): -1675.4647177251