Molecule SMILES: C1CC2OC=NCCC12
Rotational constants A, B, C (GHz): 2.97105, 1.56097, 1.14557
Dipole moment mu (Debye): 2.2454
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1096.7278
Zero-point vibrational energy (Hartree): 0.173643
Internal energy at 0 K (Hartree): -403.145141
Internal energy at 298.15 K (Hartree): -403.137463
Enthalpy at 298.15 K (Hartree): -403.136518
Free energy at 298.15 K (Hartree): -403.177391
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1924.1270816461
Atomization energy at 298.15 K (kcal/mol): -1937.084514987
Atomization enthalpy at 298.15 K (kcal/mol): -1948.345791501
Atomization free energy at 298.15 K (kcal/mol): -1788.115760914