Molecule SMILES: COC1CC(C1)OC=N
Rotational constants A, B, C (GHz): 5.99584, 0.6664, 0.65504
Dipole moment mu (Debye): 3.0614
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1751.1311
Zero-point vibrational energy (Hartree): 0.169292
Internal energy at 0 K (Hartree): -440.258091
Internal energy at 298.15 K (Hartree): -440.248394
Enthalpy at 298.15 K (Hartree): -440.24745
Free energy at 298.15 K (Hartree): -440.29417
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1858.3283704331
Atomization energy at 298.15 K (kcal/mol): -1870.0182355941
Atomization enthalpy at 298.15 K (kcal/mol): -1881.280139617
Atomization free energy at 298.15 K (kcal/mol): -1724.4637579901