Molecule SMILES: CC1CCCOC=NC1
Rotational constants A, B, C (GHz): 2.47813, 1.4382, 1.03028
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1231.8361
Zero-point vibrational energy (Hartree): 0.195881
Internal energy at 0 K (Hartree): -404.355849
Internal energy at 298.15 K (Hartree): -404.347071
Enthalpy at 298.15 K (Hartree): -404.346127
Free energy at 298.15 K (Hartree): -404.388931
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -2056.005628104
Atomization energy at 298.15 K (kcal/mol): -2070.0499070331
Atomization enthalpy at 298.15 K (kcal/mol): -2082.497803066
Atomization free energy at 298.15 K (kcal/mol): -1907.1454330881