Molecule SMILES: CC1(C)OC1COC=N
Rotational constants A, B, C (GHz): 3.94083, 0.78575, 0.75782
Dipole moment mu (Debye): 4.3524
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1588.4247
Zero-point vibrational energy (Hartree): 0.167919
Internal energy at 0 K (Hartree): -440.268704
Internal energy at 298.15 K (Hartree): -440.258446
Enthalpy at 298.15 K (Hartree): -440.257502
Free energy at 298.15 K (Hartree): -440.304792
Heat capacity at 298.15 K (cal/mol K): 36.301
Atomization energy at 0 K (kcal/mol): -1864.9881234501
Atomization energy at 298.15 K (kcal/mol): -1876.325956062
Atomization enthalpy at 298.15 K (kcal/mol): -1887.587860085
Atomization free energy at 298.15 K (kcal/mol): -1731.1291585881