Molecule SMILES: CC(C)C1COC=NC1
Rotational constants A, B, C (GHz): 3.14429, 1.11332, 0.86505
Dipole moment mu (Debye): 2.3571
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1376.4014
Zero-point vibrational energy (Hartree): 0.195147
Internal energy at 0 K (Hartree): -404.370056
Internal energy at 298.15 K (Hartree): -404.360742
Enthalpy at 298.15 K (Hartree): -404.359798
Free energy at 298.15 K (Hartree): -404.404317
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -2064.920648467
Atomization energy at 298.15 K (kcal/mol): -2078.6285825721
Atomization enthalpy at 298.15 K (kcal/mol): -2091.076478605
Atomization free energy at 298.15 K (kcal/mol): -1916.800286562