Molecule SMILES: CCC(CC)OC=NC
Rotational constants A, B, C (GHz): 1.80457, 1.025, 0.69688
Dipole moment mu (Debye): 2.8075
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1735.2581
Zero-point vibrational energy (Hartree): 0.214079
Internal energy at 0 K (Hartree): -405.55989
Internal energy at 298.15 K (Hartree): -405.548207
Enthalpy at 298.15 K (Hartree): -405.547262
Free energy at 298.15 K (Hartree): -405.598721
Heat capacity at 298.15 K (cal/mol K): 40.662
Atomization energy at 0 K (kcal/mol): -2183.7005720591
Atomization energy at 298.15 K (kcal/mol): -2197.6990428311
Atomization enthalpy at 298.15 K (kcal/mol): -2211.332303365
Atomization free energy at 298.15 K (kcal/mol): -2025.0769645121