Molecule SMILES: CC1(CC(O)C1)OC=N
Rotational constants A, B, C (GHz): 2.97917, 0.99486, 0.86904
Dipole moment mu (Debye): 4.101
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1391.2167
Zero-point vibrational energy (Hartree): 0.168901
Internal energy at 0 K (Hartree): -440.270768
Internal energy at 298.15 K (Hartree): -440.261187
Enthalpy at 298.15 K (Hartree): -440.260242
Free energy at 298.15 K (Hartree): -440.305275
Heat capacity at 298.15 K (cal/mol K): 35.871
Atomization energy at 0 K (kcal/mol): -1866.283302026
Atomization energy at 298.15 K (kcal/mol): -1878.045958231
Atomization enthalpy at 298.15 K (kcal/mol): -1889.3072347451
Atomization free energy at 298.15 K (kcal/mol): -1731.432245435