Molecule SMILES: OC1CC2OC2C11CN1
Rotational constants A, B, C (GHz): 2.50994, 1.72084, 1.42238
Dipole moment mu (Debye): 1.4775
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 980.2133
Zero-point vibrational energy (Hartree): 0.149193
Internal energy at 0 K (Hartree): -439.046414
Internal energy at 298.15 K (Hartree): -439.038974
Enthalpy at 298.15 K (Hartree): -439.03803
Free energy at 298.15 K (Hartree): -439.078053
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1725.8417677541
Atomization energy at 298.15 K (kcal/mol): -1737.17081524
Atomization enthalpy at 298.15 K (kcal/mol): -1747.246727253
Atomization free energy at 298.15 K (kcal/mol): -1602.561977123