Molecule SMILES: C1CC11CN=C2OCC12
Rotational constants A, B, C (GHz): 3.12676, 1.56714, 1.20433
Dipole moment mu (Debye): 3.7215
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1041.1871
Zero-point vibrational energy (Hartree): 0.149416
Internal energy at 0 K (Hartree): -401.90638
Internal energy at 298.15 K (Hartree): -401.899177
Enthalpy at 298.15 K (Hartree): -401.898233
Free energy at 298.15 K (Hartree): -401.937911
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1774.6450252111
Atomization energy at 298.15 K (kcal/mol): -1786.1234198391
Atomization enthalpy at 298.15 K (kcal/mol): -1796.199331852
Atomization free energy at 298.15 K (kcal/mol): -1651.55348728