Molecule SMILES: CCC1CCOC=NC1
Rotational constants A, B, C (GHz): 3.11634, 1.07199, 0.84893
Dipole moment mu (Debye): 2.3216
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1410.6983
Zero-point vibrational energy (Hartree): 0.195531
Internal energy at 0 K (Hartree): -404.360584
Internal energy at 298.15 K (Hartree): -404.351306
Enthalpy at 298.15 K (Hartree): -404.350361
Free energy at 298.15 K (Hartree): -404.395323
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -2058.9768832191
Atomization energy at 298.15 K (kcal/mol): -2072.7074076481
Atomization enthalpy at 298.15 K (kcal/mol): -2085.154676172
Atomization free energy at 298.15 K (kcal/mol): -1911.1564706161